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

C17H22N6OS — CID 134607195

IUPAC4-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Nc2nc(NC3CCC(O)CC3)c3c(ccn3C)n2)sn1
InChIInChI=1S/C17H22N6OS/c1-10-9-14(25-22-10)20-17-19-13-7-8-23(2)15(13)16(21-17)18-11-3-5-12(24)6-4-11/h7-9,11-12,24H,3-6H2,1-2H3,(H2,18,19,20,21)
InChIKeyREXSXKNUGNNAIQ-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.19
Rot. Bonds4

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

4-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 134607195) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID134607195
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name4-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Nc2nc(NC3CCC(O)CC3)c3c(ccn3C)n2)sn1
InChIInChI=1S/C17H22N6OS/c1-10-9-14(25-22-10)20-17-19-13-7-8-23(2)15(13)16(21-17)18-11-3-5-12(24)6-4-11/h7-9,11-12,24H,3-6H2,1-2H3,(H2,18,19,20,21)
InChIKeyREXSXKNUGNNAIQ-UHFFFAOYSA-N
XLogP3.19
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-methyl-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 4-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 134607195) is 4-[[5-methyl-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 4-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1cc(Nc2nc(NC3CCC(O)CC3)c3c(ccn3C)n2)sn1.
What is the InChIKey of 4-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is REXSXKNUGNNAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-10-9-14(25-22-10)20-17-19-13-7-8-23(2)15(13)16(21-17)18-11-3-5-12(24)6-4-11/h7-9,11-12,24H,3-6H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-methyl-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 358.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-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 134607195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).