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

C22H24ClN7O — CID 118418031

IUPAC1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESNc1cnn(CC2(O)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1
InChIInChI=1S/C22H24ClN7O/c23-18-11-26-21(29-20(18)17-10-25-19-4-2-1-3-16(17)19)28-15-5-7-22(31,8-6-15)13-30-12-14(24)9-27-30/h1-4,9-12,15,25,31H,5-8,13,24H2,(H,26,28,29)
InChIKeyKMOGCRHOWQTKDX-UHFFFAOYSA-N
MW437.94 g/mol
LogP3.84
Rot. Bonds5

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

1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 118418031) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID118418031
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC Name1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESNc1cnn(CC2(O)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1
InChIInChI=1S/C22H24ClN7O/c23-18-11-26-21(29-20(18)17-10-25-19-4-2-1-3-16(17)19)28-15-5-7-22(31,8-6-15)13-30-12-14(24)9-27-30/h1-4,9-12,15,25,31H,5-8,13,24H2,(H,26,28,29)
InChIKeyKMOGCRHOWQTKDX-UHFFFAOYSA-N
XLogP3.84
TPSA117.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 118418031) is 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-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-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol is Nc1cnn(CC2(O)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1.
What is the InChIKey of 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is KMOGCRHOWQTKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O/c23-18-11-26-21(29-20(18)17-10-25-19-4-2-1-3-16(17)19)28-15-5-7-22(31,8-6-15)13-30-12-14(24)9-27-30/h1-4,9-12,15,25,31H,5-8,13,24H2,(H,26,28,29).
What are the key properties of 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 437.94 g/mol, XLogP of 3.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118418031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).