N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide

C29H31ClN6O3 — CID 98345825

About N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide

N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 98345825) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 98345825
• Molecular Formula: C29H31ClN6O3
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.21
• IUPAC Name: N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC[C@@H](C)c1nc(NC2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)c2cnn(-c3ccccc3Cl)c2n1
• InChI: InChI=1S/C29H31ClN6O3/c1-3-17(2)26-34-27(21-15-31-36(28(21)35-26)23-7-5-4-6-22(23)30)32-19-9-11-20(12-10-19)33-29(37)18-8-13-24-25(14-18)39-16-38-24/h4-8,13-15,17,19-20H,3,9-12,16H2,1-2H3,(H,33,37)(H,32,34,35)/t17-,19?,20?/m1/s1
• InChIKey: OCPQSKYEWWZXIB-QHGAOEGBSA-N
• XLogP: 5.86
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide (CID 98345825) is N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide is CC[C@@H](C)c1nc(NC2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)c2cnn(-c3ccccc3Cl)c2n1.

What is the InChIKey of N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is OCPQSKYEWWZXIB-QHGAOEGBSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-3-17(2)26-34-27(21-15-31-36(28(21)35-26)23-7-5-4-6-22(23)30)32-19-9-11-20(12-10-19)33-29(37)18-8-13-24-25(14-18)39-16-38-24/h4-8,13-15,17,19-20H,3,9-12,16H2,1-2H3,(H,33,37)(H,32,34,35)/t17-,19?,20?/m1/s1.

What are the key properties of N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 547.06 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98345825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).