1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

C30H35N9O — CID 153349157

IUPAC1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C(C)C)cc3)cc1)nn2C
InChIInChI=1S/C30H35N9O/c1-18(2)19-10-14-22(15-11-19)39-24(16-23(36-39)30(3,4)5)35-29(40)34-21-12-8-20(9-13-21)26-25-27(31-6)32-17-33-28(25)38(7)37-26/h8-18H,1-7H3,(H,31,32,33)(H2,34,35,40)
InChIKeyVFWSAQIHEWCFBB-UHFFFAOYSA-N
MW537.67 g/mol
LogP6.32
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 153349157) has the molecular formula C30H35N9O and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
PubChem CID153349157
Molecular FormulaC30H35N9O
Molecular Weight537.67 g/mol
Exact Mass537.30
IUPAC Name1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C(C)C)cc3)cc1)nn2C
InChIInChI=1S/C30H35N9O/c1-18(2)19-10-14-22(15-11-19)39-24(16-23(36-39)30(3,4)5)35-29(40)34-21-12-8-20(9-13-21)26-25-27(31-6)32-17-33-28(25)38(7)37-26/h8-18H,1-7H3,(H,31,32,33)(H2,34,35,40)
InChIKeyVFWSAQIHEWCFBB-UHFFFAOYSA-N
XLogP6.32
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 153349157) is 1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is CNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C(C)C)cc3)cc1)nn2C.
What is the InChIKey of 1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The InChIKey is VFWSAQIHEWCFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O/c1-18(2)19-10-14-22(15-11-19)39-24(16-23(36-39)30(3,4)5)35-29(40)34-21-12-8-20(9-13-21)26-25-27(31-6)32-17-33-28(25)38(7)37-26/h8-18H,1-7H3,(H,31,32,33)(H2,34,35,40).
What are the key properties of 1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 537.67 g/mol, XLogP of 6.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 153349157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).