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-one

C20H22N8OS — CID 135129092

IUPAC4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-one
SMILESCc1cc(Nc2nc(NC3CCC(=O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C20H22N8OS/c1-12-9-17(30-26-12)24-20-23-16-7-8-28(14-10-21-27(2)11-14)18(16)19(25-20)22-13-3-5-15(29)6-4-13/h7-11,13H,3-6H2,1-2H3,(H2,22,23,24,25)
InChIKeyNRBYHNFJNJARLB-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.59
Rot. Bonds5

About 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-one

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-one (PubChem CID 135129092) has the molecular formula C20H22N8OS and a molecular weight of 422.52 g/mol. Its IUPAC name is 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-one.

Molecular Properties

Compound Name4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-one
PubChem CID135129092
Molecular FormulaC20H22N8OS
Molecular Weight422.52 g/mol
Exact Mass422.16
IUPAC Name4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-one
SMILESCc1cc(Nc2nc(NC3CCC(=O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C20H22N8OS/c1-12-9-17(30-26-12)24-20-23-16-7-8-28(14-10-21-27(2)11-14)18(16)19(25-20)22-13-3-5-15(29)6-4-13/h7-11,13H,3-6H2,1-2H3,(H2,22,23,24,25)
InChIKeyNRBYHNFJNJARLB-UHFFFAOYSA-N
XLogP3.59
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-one?
The IUPAC name of 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-one (CID 135129092) is 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-one.
What is the SMILES notation for 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-one?
The canonical SMILES for 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-one is Cc1cc(Nc2nc(NC3CCC(=O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 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-one?
The InChIKey is NRBYHNFJNJARLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8OS/c1-12-9-17(30-26-12)24-20-23-16-7-8-28(14-10-21-27(2)11-14)18(16)19(25-20)22-13-3-5-15(29)6-4-13/h7-11,13H,3-6H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 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-one?
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-one has a molecular weight of 422.52 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-one is sourced from PubChem (CID 135129092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).