1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one

C34H46ClN9O — CID 162484812

IUPAC1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one
SMILESCc1nn(C)cc1-c1cnc(C(C(=O)CCC(C)(C)C)C2CCC(Nc3ncc(C(C)(C)C)c(-c4[nH]ncc4Cl)n3)CC2)cn1
InChIInChI=1S/C34H46ClN9O/c1-20-23(19-44(8)43-20)26-17-37-27(18-36-26)29(28(45)13-14-33(2,3)4)21-9-11-22(12-10-21)40-32-38-15-24(34(5,6)7)30(41-32)31-25(35)16-39-42-31/h15-19,21-22,29H,9-14H2,1-8H3,(H,39,42)(H,38,40,41)
InChIKeyYHUVXFPIROXUOK-UHFFFAOYSA-N
MW632.26 g/mol
LogP7.47
Rot. Bonds9

About 1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one

1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one (PubChem CID 162484812) has the molecular formula C34H46ClN9O and a molecular weight of 632.26 g/mol. Its IUPAC name is 1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one
PubChem CID162484812
Molecular FormulaC34H46ClN9O
Molecular Weight632.26 g/mol
Exact Mass631.35
IUPAC Name1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one
SMILESCc1nn(C)cc1-c1cnc(C(C(=O)CCC(C)(C)C)C2CCC(Nc3ncc(C(C)(C)C)c(-c4[nH]ncc4Cl)n3)CC2)cn1
InChIInChI=1S/C34H46ClN9O/c1-20-23(19-44(8)43-20)26-17-37-27(18-36-26)29(28(45)13-14-33(2,3)4)21-9-11-22(12-10-21)40-32-38-15-24(34(5,6)7)30(41-32)31-25(35)16-39-42-31/h15-19,21-22,29H,9-14H2,1-8H3,(H,39,42)(H,38,40,41)
InChIKeyYHUVXFPIROXUOK-UHFFFAOYSA-N
XLogP7.47
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.26
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one?
The IUPAC name of 1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one (CID 162484812) is 1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one.
What is the SMILES notation for 1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one?
The canonical SMILES for 1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one is Cc1nn(C)cc1-c1cnc(C(C(=O)CCC(C)(C)C)C2CCC(Nc3ncc(C(C)(C)C)c(-c4[nH]ncc4Cl)n3)CC2)cn1.
What is the InChIKey of 1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one?
The InChIKey is YHUVXFPIROXUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN9O/c1-20-23(19-44(8)43-20)26-17-37-27(18-36-26)29(28(45)13-14-33(2,3)4)21-9-11-22(12-10-21)40-32-38-15-24(34(5,6)7)30(41-32)31-25(35)16-39-42-31/h15-19,21-22,29H,9-14H2,1-8H3,(H,39,42)(H,38,40,41).
What are the key properties of 1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one?
1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one has a molecular weight of 632.26 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one is sourced from PubChem (CID 162484812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).