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

C28H29ClFN9O — CID 139571123

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

1-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 139571123) has the molecular formula C28H29ClFN9O and a molecular weight of 562.05 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• PubChem CID: 139571123
• Molecular Formula: C28H29ClFN9O
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.22
• IUPAC Name: 1-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• SMILES: CNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)c(F)c3)c(Cl)c1)nn2C
• InChI: InChI=1S/C28H29ClFN9O/c1-15-7-9-17(12-19(15)30)39-22(13-21(36-39)28(2,3)4)35-27(40)34-20-10-8-16(11-18(20)29)24-23-25(31-5)32-14-33-26(23)38(6)37-24/h7-14H,1-6H3,(H,31,32,33)(H2,34,35,40)
• InChIKey: REEKFXMUHCZIGD-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 114.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 139571123) is 1-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-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-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-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(F)c3)c(Cl)c1)nn2C.

What is the InChIKey of 1-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The InChIKey is REEKFXMUHCZIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN9O/c1-15-7-9-17(12-19(15)30)39-22(13-21(36-39)28(2,3)4)35-27(40)34-20-10-8-16(11-18(20)29)24-23-25(31-5)32-14-33-26(23)38(6)37-24/h7-14H,1-6H3,(H,31,32,33)(H2,34,35,40).

What are the key properties of 1-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

1-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 562.05 g/mol, XLogP of 6.30, 5 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-(3-fluoro-4-methylphenyl)pyrazol-5-yl]-3-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 139571123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).