3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine

C26H37N9OS — CID 166177856

IUPAC3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCc1nsc2nc(Nc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4C[C@H]5C[C@@H]4CN5C)CC3)c12
InChIInChI=1S/C26H37N9OS/c1-16-23-24(28-17-3-5-19(6-4-17)34-15-21-11-22(34)14-33(21)2)30-26(31-25(23)37-32-16)29-18-12-27-35(13-18)20-7-9-36-10-8-20/h12-13,17,19-22H,3-11,14-15H2,1-2H3,(H2,28,29,30,31)/t17?,19?,21-,22-/m1/s1
InChIKeyDAURBICZFHPRGX-NPTZKERSSA-N
MW523.71 g/mol
LogP3.80
Rot. Bonds6

About 3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine

3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 166177856) has the molecular formula C26H37N9OS and a molecular weight of 523.71 g/mol. Its IUPAC name is 3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID166177856
Molecular FormulaC26H37N9OS
Molecular Weight523.71 g/mol
Exact Mass523.28
IUPAC Name3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCc1nsc2nc(Nc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4C[C@H]5C[C@@H]4CN5C)CC3)c12
InChIInChI=1S/C26H37N9OS/c1-16-23-24(28-17-3-5-19(6-4-17)34-15-21-11-22(34)14-33(21)2)30-26(31-25(23)37-32-16)29-18-12-27-35(13-18)20-7-9-36-10-8-20/h12-13,17,19-22H,3-11,14-15H2,1-2H3,(H2,28,29,30,31)/t17?,19?,21-,22-/m1/s1
InChIKeyDAURBICZFHPRGX-NPTZKERSSA-N
XLogP3.80
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine (CID 166177856) is 3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine is Cc1nsc2nc(Nc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4C[C@H]5C[C@@H]4CN5C)CC3)c12.
What is the InChIKey of 3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is DAURBICZFHPRGX-NPTZKERSSA-N. The full InChI is InChI=1S/C26H37N9OS/c1-16-23-24(28-17-3-5-19(6-4-17)34-15-21-11-22(34)14-33(21)2)30-26(31-25(23)37-32-16)29-18-12-27-35(13-18)20-7-9-36-10-8-20/h12-13,17,19-22H,3-11,14-15H2,1-2H3,(H2,28,29,30,31)/t17?,19?,21-,22-/m1/s1.
What are the key properties of 3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine?
3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 523.71 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 166177856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).