7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C29H35N7O2 — CID 59496556

About 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 59496556) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 59496556
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: CO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1
• InChI: InChI=1S/C29H35N7O2/c1-34-11-13-35(14-12-34)26-17-24(31-28(30)32-26)21-8-7-19-9-10-36(18-22(19)15-21)29(37)33-27-23-6-4-3-5-20(23)16-25(27)38-2/h3-8,15,17,25,27H,9-14,16,18H2,1-2H3,(H,33,37)(H2,30,31,32)/t25-,27+/m1/s1
• InChIKey: ITDOXZASDYQNDI-VPUSJEBWSA-N
• XLogP: 2.86
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 59496556) is 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1.

What is the InChIKey of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is ITDOXZASDYQNDI-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-34-11-13-35(14-12-34)26-17-24(31-28(30)32-26)21-8-7-19-9-10-36(18-22(19)15-21)29(37)33-27-23-6-4-3-5-20(23)16-25(27)38-2/h3-8,15,17,25,27H,9-14,16,18H2,1-2H3,(H,33,37)(H2,30,31,32)/t25-,27+/m1/s1.

What are the key properties of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 59496556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).