N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide

C31H33N9O — CID 90008379

About N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide

N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 90008379) has the molecular formula C31H33N9O and a molecular weight of 547.67 g/mol. Its IUPAC name is N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide
• PubChem CID: 90008379
• Molecular Formula: C31H33N9O
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.28
• IUPAC Name: N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide
• SMILES: Cc1c(NC(=O)N2Cc3ccccc3C2)cccc1-c1nc(N)nc2[nH]c(-c3cnn(C4CCN(C)CC4)c3)cc12
• InChI: InChI=1S/C31H33N9O/c1-19-24(8-5-9-26(19)35-31(41)39-16-20-6-3-4-7-21(20)17-39)28-25-14-27(34-29(25)37-30(32)36-28)22-15-33-40(18-22)23-10-12-38(2)13-11-23/h3-9,14-15,18,23H,10-13,16-17H2,1-2H3,(H,35,41)(H3,32,34,36,37)
• InChIKey: HVUAYTVUVAIFSS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 120.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide?

The IUPAC name of N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide (CID 90008379) is N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide.

What is the SMILES notation for N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide?

The canonical SMILES for N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide is Cc1c(NC(=O)N2Cc3ccccc3C2)cccc1-c1nc(N)nc2[nH]c(-c3cnn(C4CCN(C)CC4)c3)cc12.

What is the InChIKey of N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide?

The InChIKey is HVUAYTVUVAIFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O/c1-19-24(8-5-9-26(19)35-31(41)39-16-20-6-3-4-7-21(20)17-39)28-25-14-27(34-29(25)37-30(32)36-28)22-15-33-40(18-22)23-10-12-38(2)13-11-23/h3-9,14-15,18,23H,10-13,16-17H2,1-2H3,(H,35,41)(H3,32,34,36,37).

What are the key properties of N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide?

N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 547.67 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 90008379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).