N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide

C30H39N7O — CID 90897170

About N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide

N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 90897170) has the molecular formula C30H39N7O and a molecular weight of 513.69 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 90897170
• Molecular Formula: C30H39N7O
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.32
• IUPAC Name: N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide
• SMILES: CCc1nc(N2CCN(C)CC2)cc(N2Cc3cc(-c4cc(C(=O)NC5CC5)n(C)c4)ccc3CC2C)n1
• InChI: InChI=1S/C30H39N7O/c1-5-27-32-28(36-12-10-34(3)11-13-36)17-29(33-27)37-19-23-15-22(7-6-21(23)14-20(37)2)24-16-26(35(4)18-24)30(38)31-25-8-9-25/h6-7,15-18,20,25H,5,8-14,19H2,1-4H3,(H,31,38)
• InChIKey: WOQMUHZCVPZQRB-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 69.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide (CID 90897170) is N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide is CCc1nc(N2CCN(C)CC2)cc(N2Cc3cc(-c4cc(C(=O)NC5CC5)n(C)c4)ccc3CC2C)n1.

What is the InChIKey of N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide?

The InChIKey is WOQMUHZCVPZQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O/c1-5-27-32-28(36-12-10-34(3)11-13-36)17-29(33-27)37-19-23-15-22(7-6-21(23)14-20(37)2)24-16-26(35(4)18-24)30(38)31-25-8-9-25/h6-7,15-18,20,25H,5,8-14,19H2,1-4H3,(H,31,38).

What are the key properties of N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide?

N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 513.69 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 90897170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).