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

C21H26N8OS — CID 135129332

IUPAC1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Nc2nc(NC3CCC(C)(O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C21H26N8OS/c1-13-10-17(31-27-13)25-20-24-16-6-9-29(15-11-22-28(3)12-15)18(16)19(26-20)23-14-4-7-21(2,30)8-5-14/h6,9-12,14,30H,4-5,7-8H2,1-3H3,(H2,23,24,25,26)
InChIKeyMGTKCGZJSXWMLD-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.77
Rot. Bonds5

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

1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 135129332) has the molecular formula C21H26N8OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID135129332
Molecular FormulaC21H26N8OS
Molecular Weight438.56 g/mol
Exact Mass438.20
IUPAC Name1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Nc2nc(NC3CCC(C)(O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C21H26N8OS/c1-13-10-17(31-27-13)25-20-24-16-6-9-29(15-11-22-28(3)12-15)18(16)19(26-20)23-14-4-7-21(2,30)8-5-14/h6,9-12,14,30H,4-5,7-8H2,1-3H3,(H2,23,24,25,26)
InChIKeyMGTKCGZJSXWMLD-UHFFFAOYSA-N
XLogP3.77
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]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-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 135129332) is 1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1cc(Nc2nc(NC3CCC(C)(O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is MGTKCGZJSXWMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8OS/c1-13-10-17(31-27-13)25-20-24-16-6-9-29(15-11-22-28(3)12-15)18(16)19(26-20)23-14-4-7-21(2,30)8-5-14/h6,9-12,14,30H,4-5,7-8H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 438.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135129332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).