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

C34H36N8O — CID 90008340

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

N-[3-[2-amino-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 90008340) has the molecular formula C34H36N8O and a molecular weight of 572.72 g/mol. Its IUPAC name is N-[3-[2-amino-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide
• PubChem CID: 90008340
• Molecular Formula: C34H36N8O
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.30
• IUPAC Name: N-[3-[2-amino-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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(-c3ccc(CN4CCN(C)CC4)cc3)cc12
• InChI: InChI=1S/C34H36N8O/c1-22-27(8-5-9-29(22)37-34(43)42-20-25-6-3-4-7-26(25)21-42)31-28-18-30(36-32(28)39-33(35)38-31)24-12-10-23(11-13-24)19-41-16-14-40(2)15-17-41/h3-13,18H,14-17,19-21H2,1-2H3,(H,37,43)(H3,35,36,38,39)
• InChIKey: XNNYOOOPMJISKT-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 106.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-amino-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide (CID 90008340) is N-[3-[2-amino-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide?

The canonical SMILES for N-[3-[2-amino-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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(-c3ccc(CN4CCN(C)CC4)cc3)cc12.

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

The InChIKey is XNNYOOOPMJISKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O/c1-22-27(8-5-9-29(22)37-34(43)42-20-25-6-3-4-7-26(25)21-42)31-28-18-30(36-32(28)39-33(35)38-31)24-12-10-23(11-13-24)19-41-16-14-40(2)15-17-41/h3-13,18H,14-17,19-21H2,1-2H3,(H,37,43)(H3,35,36,38,39).

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

N-[3-[2-amino-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 572.72 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 90008340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).