1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C23H27N7OS — CID 135128285

IUPAC1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Nc2nc(NC3CCC(C)(O)CC3)c3c(ccn3Cc3cccnc3)n2)sn1
InChIInChI=1S/C23H27N7OS/c1-15-12-19(32-29-15)27-22-26-18-7-11-30(14-16-4-3-10-24-13-16)20(18)21(28-22)25-17-5-8-23(2,31)9-6-17/h3-4,7,10-13,17,31H,5-6,8-9,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyVVIZTQFBALEHSZ-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.49
Rot. Bonds6

About 1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 135128285) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID135128285
Molecular FormulaC23H27N7OS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC Name1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Nc2nc(NC3CCC(C)(O)CC3)c3c(ccn3Cc3cccnc3)n2)sn1
InChIInChI=1S/C23H27N7OS/c1-15-12-19(32-29-15)27-22-26-18-7-11-30(14-16-4-3-10-24-13-16)20(18)21(28-22)25-17-5-8-23(2,31)9-6-17/h3-4,7,10-13,17,31H,5-6,8-9,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyVVIZTQFBALEHSZ-UHFFFAOYSA-N
XLogP4.49
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 135128285) is 1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1cc(Nc2nc(NC3CCC(C)(O)CC3)c3c(ccn3Cc3cccnc3)n2)sn1.
What is the InChIKey of 1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is VVIZTQFBALEHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7OS/c1-15-12-19(32-29-15)27-22-26-18-7-11-30(14-16-4-3-10-24-13-16)20(18)21(28-22)25-17-5-8-23(2,31)9-6-17/h3-4,7,10-13,17,31H,5-6,8-9,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 449.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135128285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).