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

C23H24FN5OS — CID 157054292

IUPAC4-[[5-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Cc2nc(NC3CCC(O)CC3)c3c(ccn3-c3ccc(F)cc3)n2)sn1
InChIInChI=1S/C23H24FN5OS/c1-14-12-19(31-28-14)13-21-26-20-10-11-29(17-6-2-15(24)3-7-17)22(20)23(27-21)25-16-4-8-18(30)9-5-16/h2-3,6-7,10-12,16,18,30H,4-5,8-9,13H2,1H3,(H,25,26,27)
InChIKeyAAOJXOKJRVFRCI-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.63
Rot. Bonds5

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

4-[[5-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 157054292) has the molecular formula C23H24FN5OS and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]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)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID157054292
Molecular FormulaC23H24FN5OS
Molecular Weight437.54 g/mol
Exact Mass437.17
IUPAC Name4-[[5-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Cc2nc(NC3CCC(O)CC3)c3c(ccn3-c3ccc(F)cc3)n2)sn1
InChIInChI=1S/C23H24FN5OS/c1-14-12-19(31-28-14)13-21-26-20-10-11-29(17-6-2-15(24)3-7-17)22(20)23(27-21)25-16-4-8-18(30)9-5-16/h2-3,6-7,10-12,16,18,30H,4-5,8-9,13H2,1H3,(H,25,26,27)
InChIKeyAAOJXOKJRVFRCI-UHFFFAOYSA-N
XLogP4.63
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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)methyl]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)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 157054292) is 4-[[5-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]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)methyl]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)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1cc(Cc2nc(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)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is AAOJXOKJRVFRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5OS/c1-14-12-19(31-28-14)13-21-26-20-10-11-29(17-6-2-15(24)3-7-17)22(20)23(27-21)25-16-4-8-18(30)9-5-16/h2-3,6-7,10-12,16,18,30H,4-5,8-9,13H2,1H3,(H,25,26,27).
What are the key properties of 4-[[5-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 437.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 157054292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).