N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate

C112H156N28O6S4 — CID 159002095

IUPACN-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C2CCC(Nc3nc(Cc4cnn(C5CCOCC5)c4)nc4scc(C)c34)CC2)CC1.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4C5CC4CN(C)C5)CC3)c12.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4CC5CC(C4)N5)CC3)c12.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4CC5CC(C4)N5C)CC3)c12
InChIInChI=1S/C29H41N7O3S.2C28H39N7OS.C27H37N7OS/c1-20-19-40-28-26(20)27(32-25(33-28)16-21-17-30-36(18-21)24-8-14-39-15-9-24)31-22-4-6-23(7-5-22)34-10-3-11-35(13-12-34)29(37)38-2;1-18-17-37-28-26(18)27(30-20-3-5-22(6-4-20)35-23-12-24(35)16-33(2)15-23)31-25(32-28)11-19-13-29-34(14-19)21-7-9-36-10-8-21;1-18-17-37-28-26(18)27(30-20-3-5-21(6-4-20)34-15-23-12-24(16-34)33(23)2)31-25(32-28)11-19-13-29-35(14-19)22-7-9-36-10-8-22;1-17-16-36-27-25(17)26(30-19-2-4-22(5-3-19)33-14-20-11-21(15-33)29-20)31-24(32-27)10-18-12-28-34(13-18)23-6-8-35-9-7-23/h17-19,22-24H,3-16H2,1-2H3,(H,31,32,33);2*13-14,17,20-24H,3-12,15-16H2,1-2H3,(H,30,31,32);12-13,16,19-23,29H,2-11,14-15H2,1H3,(H,30,31,32)
InChIKeyJRLPNUZDXPTUAM-UHFFFAOYSA-N
MW2118.94 g/mol
LogP17.04
Rot. Bonds24

About N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate

N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate (PubChem CID 159002095) has the molecular formula C112H156N28O6S4 and a molecular weight of 2118.94 g/mol. Its IUPAC name is N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound NameN-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate
PubChem CID159002095
Molecular FormulaC112H156N28O6S4
Molecular Weight2118.94 g/mol
Exact Mass2117.16
IUPAC NameN-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C2CCC(Nc3nc(Cc4cnn(C5CCOCC5)c4)nc4scc(C)c34)CC2)CC1.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4C5CC4CN(C)C5)CC3)c12.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4CC5CC(C4)N5)CC3)c12.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4CC5CC(C4)N5C)CC3)c12
InChIInChI=1S/C29H41N7O3S.2C28H39N7OS.C27H37N7OS/c1-20-19-40-28-26(20)27(32-25(33-28)16-21-17-30-36(18-21)24-8-14-39-15-9-24)31-22-4-6-23(7-5-22)34-10-3-11-35(13-12-34)29(37)38-2;1-18-17-37-28-26(18)27(30-20-3-5-22(6-4-20)35-23-12-24(35)16-33(2)15-23)31-25(32-28)11-19-13-29-34(14-19)21-7-9-36-10-8-21;1-18-17-37-28-26(18)27(30-20-3-5-21(6-4-20)34-15-23-12-24(16-34)33(23)2)31-25(32-28)11-19-13-29-35(14-19)22-7-9-36-10-8-22;1-17-16-36-27-25(17)26(30-19-2-4-22(5-3-19)33-14-20-11-21(15-33)29-20)31-24(32-27)10-18-12-28-34(13-18)23-6-8-35-9-7-23/h17-19,22-24H,3-16H2,1-2H3,(H,31,32,33);2*13-14,17,20-24H,3-12,15-16H2,1-2H3,(H,30,31,32);12-13,16,19-23,29H,2-11,14-15H2,1H3,(H,30,31,32)
InChIKeyJRLPNUZDXPTUAM-UHFFFAOYSA-N
XLogP17.04
TPSA320.45 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds24
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002118.94
LogP ≤ 517.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Analyze N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate (CID 159002095) is N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C2CCC(Nc3nc(Cc4cnn(C5CCOCC5)c4)nc4scc(C)c34)CC2)CC1.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4C5CC4CN(C)C5)CC3)c12.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4CC5CC(C4)N5)CC3)c12.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4CC5CC(C4)N5C)CC3)c12.
What is the InChIKey of N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate?
The InChIKey is JRLPNUZDXPTUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O3S.2C28H39N7OS.C27H37N7OS/c1-20-19-40-28-26(20)27(32-25(33-28)16-21-17-30-36(18-21)24-8-14-39-15-9-24)31-22-4-6-23(7-5-22)34-10-3-11-35(13-12-34)29(37)38-2;1-18-17-37-28-26(18)27(30-20-3-5-22(6-4-20)35-23-12-24(35)16-33(2)15-23)31-25(32-28)11-19-13-29-34(14-19)21-7-9-36-10-8-21;1-18-17-37-28-26(18)27(30-20-3-5-21(6-4-20)34-15-23-12-24(16-34)33(23)2)31-25(32-28)11-19-13-29-35(14-19)22-7-9-36-10-8-22;1-17-16-36-27-25(17)26(30-19-2-4-22(5-3-19)33-14-20-11-21(15-33)29-20)31-24(32-27)10-18-12-28-34(13-18)23-6-8-35-9-7-23/h17-19,22-24H,3-16H2,1-2H3,(H,31,32,33);2*13-14,17,20-24H,3-12,15-16H2,1-2H3,(H,30,31,32);12-13,16,19-23,29H,2-11,14-15H2,1H3,(H,30,31,32).
What are the key properties of N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate?
N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate has a molecular weight of 2118.94 g/mol, XLogP of 17.04, 24 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 159002095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).