1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol

C28H28ClN7OS — CID 144940971

IUPAC1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESNc1cnn(CC2(O)CCC(Nc3ncc(Cl)c(-c4cn(Sc5ccccc5)c5ccccc45)n3)CC2)c1
InChIInChI=1S/C28H28ClN7OS/c29-24-15-31-27(33-20-10-12-28(37,13-11-20)18-35-16-19(30)14-32-35)34-26(24)23-17-36(25-9-5-4-8-22(23)25)38-21-6-2-1-3-7-21/h1-9,14-17,20,37H,10-13,18,30H2,(H,31,33,34)
InChIKeyVOKQMLPGGRDZQQ-UHFFFAOYSA-N
MW546.10 g/mol
LogP5.87
Rot. Bonds7

About 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol

1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 144940971) has the molecular formula C28H28ClN7OS and a molecular weight of 546.10 g/mol. Its IUPAC name is 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID144940971
Molecular FormulaC28H28ClN7OS
Molecular Weight546.10 g/mol
Exact Mass545.18
IUPAC Name1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESNc1cnn(CC2(O)CCC(Nc3ncc(Cl)c(-c4cn(Sc5ccccc5)c5ccccc45)n3)CC2)c1
InChIInChI=1S/C28H28ClN7OS/c29-24-15-31-27(33-20-10-12-28(37,13-11-20)18-35-16-19(30)14-32-35)34-26(24)23-17-36(25-9-5-4-8-22(23)25)38-21-6-2-1-3-7-21/h1-9,14-17,20,37H,10-13,18,30H2,(H,31,33,34)
InChIKeyVOKQMLPGGRDZQQ-UHFFFAOYSA-N
XLogP5.87
TPSA106.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.10
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 144940971) is 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol is Nc1cnn(CC2(O)CCC(Nc3ncc(Cl)c(-c4cn(Sc5ccccc5)c5ccccc45)n3)CC2)c1.
What is the InChIKey of 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is VOKQMLPGGRDZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7OS/c29-24-15-31-27(33-20-10-12-28(37,13-11-20)18-35-16-19(30)14-32-35)34-26(24)23-17-36(25-9-5-4-8-22(23)25)38-21-6-2-1-3-7-21/h1-9,14-17,20,37H,10-13,18,30H2,(H,31,33,34).
What are the key properties of 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 546.10 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 144940971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).