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

C22H23FN6OS — CID 135129082

IUPAC4-[[5-(4-fluorophenyl)-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(ccn3-c3ccc(F)cc3)n2)sn1
InChIInChI=1S/C22H23FN6OS/c1-13-12-19(31-28-13)26-22-25-18-10-11-29(16-6-2-14(23)3-7-16)20(18)21(27-22)24-15-4-8-17(30)9-5-15/h2-3,6-7,10-12,15,17,30H,4-5,8-9H2,1H3,(H2,24,25,26,27)
InChIKeyFKEDXFGUOXYEQR-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.78
Rot. Bonds5

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

4-[[5-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 135129082) has the molecular formula C22H23FN6OS and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-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-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID135129082
Molecular FormulaC22H23FN6OS
Molecular Weight438.53 g/mol
Exact Mass438.16
IUPAC Name4-[[5-(4-fluorophenyl)-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(ccn3-c3ccc(F)cc3)n2)sn1
InChIInChI=1S/C22H23FN6OS/c1-13-12-19(31-28-13)26-22-25-18-10-11-29(16-6-2-14(23)3-7-16)20(18)21(27-22)24-15-4-8-17(30)9-5-15/h2-3,6-7,10-12,15,17,30H,4-5,8-9H2,1H3,(H2,24,25,26,27)
InChIKeyFKEDXFGUOXYEQR-UHFFFAOYSA-N
XLogP4.78
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 135129082) is 4-[[5-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(ccn3-c3ccc(F)cc3)n2)sn1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is FKEDXFGUOXYEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6OS/c1-13-12-19(31-28-13)26-22-25-18-10-11-29(16-6-2-14(23)3-7-16)20(18)21(27-22)24-15-4-8-17(30)9-5-15/h2-3,6-7,10-12,15,17,30H,4-5,8-9H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-[[5-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-(4-fluorophenyl)-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 438.53 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-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 135129082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).