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

C21H23N7OS — CID 135129240

IUPAC4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Nc2nc(NC3CCC(O)CC3)c3c(ccn3-c3cccnc3)n2)sn1
InChIInChI=1S/C21H23N7OS/c1-13-11-18(30-27-13)25-21-24-17-8-10-28(15-3-2-9-22-12-15)19(17)20(26-21)23-14-4-6-16(29)7-5-14/h2-3,8-12,14,16,29H,4-7H2,1H3,(H2,23,24,25,26)
InChIKeyKWNBMZUVQZKLIW-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.04
Rot. Bonds5

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

4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 135129240) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID135129240
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Nc2nc(NC3CCC(O)CC3)c3c(ccn3-c3cccnc3)n2)sn1
InChIInChI=1S/C21H23N7OS/c1-13-11-18(30-27-13)25-21-24-17-8-10-28(15-3-2-9-22-12-15)19(17)20(26-21)23-14-4-6-16(29)7-5-14/h2-3,8-12,14,16,29H,4-7H2,1H3,(H2,23,24,25,26)
InChIKeyKWNBMZUVQZKLIW-UHFFFAOYSA-N
XLogP4.04
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[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-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 135129240) is 4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1cc(Nc2nc(NC3CCC(O)CC3)c3c(ccn3-c3cccnc3)n2)sn1.
What is the InChIKey of 4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is KWNBMZUVQZKLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-13-11-18(30-27-13)25-21-24-17-8-10-28(15-3-2-9-22-12-15)19(17)20(26-21)23-14-4-6-16(29)7-5-14/h2-3,8-12,14,16,29H,4-7H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 421.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135129240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).