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

C28H30ClN9O2 — CID 153349156

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

1-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 153349156) has the molecular formula C28H30ClN9O2 and a molecular weight of 560.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 153349156
• Molecular Formula: C28H30ClN9O2
• Molecular Weight: 560.06 g/mol
• Exact Mass: 559.22
• IUPAC Name: 1-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: CNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C(C)(C)CO)nn3-c3ccc(C)cc3)c(Cl)c1)nn2C
• InChI: InChI=1S/C28H30ClN9O2/c1-16-6-9-18(10-7-16)38-22(13-21(35-38)28(2,3)14-39)34-27(40)33-20-11-8-17(12-19(20)29)24-23-25(30-4)31-15-32-26(23)37(5)36-24/h6-13,15,39H,14H2,1-5H3,(H,30,31,32)(H2,33,34,40)
• InChIKey: VTKHLYRMAKRYKN-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 134.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.06
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 153349156) is 1-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is CNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C(C)(C)CO)nn3-c3ccc(C)cc3)c(Cl)c1)nn2C.

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

The InChIKey is VTKHLYRMAKRYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN9O2/c1-16-6-9-18(10-7-16)38-22(13-21(35-38)28(2,3)14-39)34-27(40)33-20-11-8-17(12-19(20)29)24-23-25(30-4)31-15-32-26(23)37(5)36-24/h6-13,15,39H,14H2,1-5H3,(H,30,31,32)(H2,33,34,40).

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

1-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 560.06 g/mol, XLogP of 5.13, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 153349156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).