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

C35H38N8O — CID 90008325

About N-[3-[2-amino-6-[4-[(2,4-dimethylpiperazin-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-[(2,4-dimethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 90008325) has the molecular formula C35H38N8O and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[3-[2-amino-6-[4-[(2,4-dimethylpiperazin-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-[(2,4-dimethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide
• PubChem CID: 90008325
• Molecular Formula: C35H38N8O
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.32
• IUPAC Name: N-[3-[2-amino-6-[4-[(2,4-dimethylpiperazin-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)CC4C)cc3)cc12
• InChI: InChI=1S/C35H38N8O/c1-22-18-41(3)15-16-42(22)19-24-11-13-25(14-12-24)31-17-29-32(39-34(36)40-33(29)37-31)28-9-6-10-30(23(28)2)38-35(44)43-20-26-7-4-5-8-27(26)21-43/h4-14,17,22H,15-16,18-21H2,1-3H3,(H,38,44)(H3,36,37,39,40)
• InChIKey: DMTMOVDZFDNGRB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 106.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	5.87
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-[(2,4-dimethylpiperazin-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-[(2,4-dimethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide (CID 90008325) is N-[3-[2-amino-6-[4-[(2,4-dimethylpiperazin-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-[(2,4-dimethylpiperazin-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-[(2,4-dimethylpiperazin-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)CC4C)cc3)cc12.

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

The InChIKey is DMTMOVDZFDNGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O/c1-22-18-41(3)15-16-42(22)19-24-11-13-25(14-12-24)31-17-29-32(39-34(36)40-33(29)37-31)28-9-6-10-30(23(28)2)38-35(44)43-20-26-7-4-5-8-27(26)21-43/h4-14,17,22H,15-16,18-21H2,1-3H3,(H,38,44)(H3,36,37,39,40).

What are the key properties of N-[3-[2-amino-6-[4-[(2,4-dimethylpiperazin-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-[(2,4-dimethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 586.74 g/mol, XLogP of 5.87, 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-[(2,4-dimethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 90008325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).