cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C103H164N20O10S2 — CID 157300789

IUPACcyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCC(=O)N1CCC(c2cn(C3CCC(O)CC3)c3nc(N[C@@H](C)CCC)ncc23)CC1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(S(=O)(=O)CCC)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(S(C)(=O)=O)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H45N5O2.C26H41N5O2.C25H41N5O3S.C23H37N5O3S/c1-3-7-20(2)31-29-30-18-25-26(19-34(27(25)32-29)23-10-12-24(35)13-11-23)21-14-16-33(17-15-21)28(36)22-8-5-4-6-9-22;1-4-6-18(3)28-26-27-16-22-23(19-12-14-30(15-13-19)24(33)7-5-2)17-31(25(22)29-26)20-8-10-21(32)11-9-20;1-4-6-18(3)27-25-26-16-22-23(19-11-13-29(14-12-19)34(32,33)15-5-2)17-30(24(22)28-25)20-7-9-21(31)10-8-20;1-4-5-16(2)25-23-24-14-20-21(17-10-12-27(13-11-17)32(3,30)31)15-28(22(20)26-23)18-6-8-19(29)9-7-18/h18-24,35H,3-17H2,1-2H3,(H,30,31,32);16-21,32H,4-15H2,1-3H3,(H,27,28,29);16-21,31H,4-15H2,1-3H3,(H,26,27,28);14-19,29H,4-13H2,1-3H3,(H,24,25,26)/t20-,23?,24?;2*18-,20?,21?;16-,18?,19?/m0000/s1
InChIKeyBBWJSOTYDREFIG-IAFKWXOPSA-N
MW1906.71 g/mol
LogP18.88
Rot. Bonds31

About cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 157300789) has the molecular formula C103H164N20O10S2 and a molecular weight of 1906.71 g/mol. Its IUPAC name is cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Namecyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID157300789
Molecular FormulaC103H164N20O10S2
Molecular Weight1906.71 g/mol
Exact Mass1905.24
IUPAC Namecyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCC(=O)N1CCC(c2cn(C3CCC(O)CC3)c3nc(N[C@@H](C)CCC)ncc23)CC1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(S(=O)(=O)CCC)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(S(C)(=O)=O)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H45N5O2.C26H41N5O2.C25H41N5O3S.C23H37N5O3S/c1-3-7-20(2)31-29-30-18-25-26(19-34(27(25)32-29)23-10-12-24(35)13-11-23)21-14-16-33(17-15-21)28(36)22-8-5-4-6-9-22;1-4-6-18(3)28-26-27-16-22-23(19-12-14-30(15-13-19)24(33)7-5-2)17-31(25(22)29-26)20-8-10-21(32)11-9-20;1-4-6-18(3)27-25-26-16-22-23(19-11-13-29(14-12-19)34(32,33)15-5-2)17-30(24(22)28-25)20-7-9-21(31)10-8-20;1-4-5-16(2)25-23-24-14-20-21(17-10-12-27(13-11-17)32(3,30)31)15-28(22(20)26-23)18-6-8-19(29)9-7-18/h18-24,35H,3-17H2,1-2H3,(H,30,31,32);16-21,32H,4-15H2,1-3H3,(H,27,28,29);16-21,31H,4-15H2,1-3H3,(H,26,27,28);14-19,29H,4-13H2,1-3H3,(H,24,25,26)/t20-,23?,24?;2*18-,20?,21?;16-,18?,19?/m0000/s1
InChIKeyBBWJSOTYDREFIG-IAFKWXOPSA-N
XLogP18.88
TPSA367.26 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001906.71
LogP ≤ 518.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 157300789) is cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCC(=O)N1CCC(c2cn(C3CCC(O)CC3)c3nc(N[C@@H](C)CCC)ncc23)CC1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(S(=O)(=O)CCC)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(S(C)(=O)=O)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is BBWJSOTYDREFIG-IAFKWXOPSA-N. The full InChI is InChI=1S/C29H45N5O2.C26H41N5O2.C25H41N5O3S.C23H37N5O3S/c1-3-7-20(2)31-29-30-18-25-26(19-34(27(25)32-29)23-10-12-24(35)13-11-23)21-14-16-33(17-15-21)28(36)22-8-5-4-6-9-22;1-4-6-18(3)28-26-27-16-22-23(19-12-14-30(15-13-19)24(33)7-5-2)17-31(25(22)29-26)20-8-10-21(32)11-9-20;1-4-6-18(3)27-25-26-16-22-23(19-11-13-29(14-12-19)34(32,33)15-5-2)17-30(24(22)28-25)20-7-9-21(31)10-8-20;1-4-5-16(2)25-23-24-14-20-21(17-10-12-27(13-11-17)32(3,30)31)15-28(22(20)26-23)18-6-8-19(29)9-7-18/h18-24,35H,3-17H2,1-2H3,(H,30,31,32);16-21,32H,4-15H2,1-3H3,(H,27,28,29);16-21,31H,4-15H2,1-3H3,(H,26,27,28);14-19,29H,4-13H2,1-3H3,(H,24,25,26)/t20-,23?,24?;2*18-,20?,21?;16-,18?,19?/m0000/s1.
What are the key properties of cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 1906.71 g/mol, XLogP of 18.88, 31 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 157300789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).