1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea

C34H48ClN11O — CID 162484642

IUPAC1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea
SMILESCC(C)n1cc(Cl)c(-c2nc(NC3CCC(N(C(=O)NCC(C)(C)C)c4cnc(-c5cnn(C)c5)cn4)CC3)ncc2C(C)(C)C)n1
InChIInChI=1S/C34H48ClN11O/c1-21(2)45-19-26(35)30(43-45)29-25(34(6,7)8)15-38-31(42-29)41-23-10-12-24(13-11-23)46(32(47)39-20-33(3,4)5)28-17-36-27(16-37-28)22-14-40-44(9)18-22/h14-19,21,23-24H,10-13,20H2,1-9H3,(H,39,47)(H,38,41,42)
InChIKeyFUMYMJZMHZQGHH-UHFFFAOYSA-N
MW662.29 g/mol
LogP7.05
Rot. Bonds8

About 1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea

1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea (PubChem CID 162484642) has the molecular formula C34H48ClN11O and a molecular weight of 662.29 g/mol. Its IUPAC name is 1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea
PubChem CID162484642
Molecular FormulaC34H48ClN11O
Molecular Weight662.29 g/mol
Exact Mass661.37
IUPAC Name1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea
SMILESCC(C)n1cc(Cl)c(-c2nc(NC3CCC(N(C(=O)NCC(C)(C)C)c4cnc(-c5cnn(C)c5)cn4)CC3)ncc2C(C)(C)C)n1
InChIInChI=1S/C34H48ClN11O/c1-21(2)45-19-26(35)30(43-45)29-25(34(6,7)8)15-38-31(42-29)41-23-10-12-24(13-11-23)46(32(47)39-20-33(3,4)5)28-17-36-27(16-37-28)22-14-40-44(9)18-22/h14-19,21,23-24H,10-13,20H2,1-9H3,(H,39,47)(H,38,41,42)
InChIKeyFUMYMJZMHZQGHH-UHFFFAOYSA-N
XLogP7.05
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.29
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea with MolForge

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Related Compounds

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CID 127051126
CID 127051126
CID 127051127
CID 127051127
CID 127051128
CID 127051128
CID 127051129
CID 127051129
CID 127051621
CID 127051621
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CID 127051622
CID 127052225
CID 127052225
CID 66558365
CID 66558365

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?
The IUPAC name of 1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea (CID 162484642) is 1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea.
What is the SMILES notation for 1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?
The canonical SMILES for 1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea is CC(C)n1cc(Cl)c(-c2nc(NC3CCC(N(C(=O)NCC(C)(C)C)c4cnc(-c5cnn(C)c5)cn4)CC3)ncc2C(C)(C)C)n1.
What is the InChIKey of 1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?
The InChIKey is FUMYMJZMHZQGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN11O/c1-21(2)45-19-26(35)30(43-45)29-25(34(6,7)8)15-38-31(42-29)41-23-10-12-24(13-11-23)46(32(47)39-20-33(3,4)5)28-17-36-27(16-37-28)22-14-40-44(9)18-22/h14-19,21,23-24H,10-13,20H2,1-9H3,(H,39,47)(H,38,41,42).
What are the key properties of 1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?
1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea has a molecular weight of 662.29 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea is sourced from PubChem (CID 162484642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).