2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide

C38H48N8O3 — CID 143797807

About 2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide

2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide (PubChem CID 143797807) has the molecular formula C38H48N8O3 and a molecular weight of 664.86 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide
• PubChem CID: 143797807
• Molecular Formula: C38H48N8O3
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.38
• IUPAC Name: 2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide
• SMILES: C=C1CC(NC(=O)c2ccc(C(N)=O)c(NCC3CC3)c2)CC(C)N1c1ccc(C(=O)NC(C)c2ccc(N3CCN(C)CC3)cc2)cn1
• InChI: InChI=1S/C38H48N8O3/c1-24-19-31(43-37(48)29-9-13-33(36(39)47)34(21-29)40-22-27-5-6-27)20-25(2)46(24)35-14-10-30(23-41-35)38(49)42-26(3)28-7-11-32(12-8-28)45-17-15-44(4)16-18-45/h7-14,21,23,25-27,31,40H,1,5-6,15-20,22H2,2-4H3,(H2,39,47)(H,42,49)(H,43,48)
• InChIKey: RCVSVIBDJNRANJ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 135.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide (CID 143797807) is 2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide is C=C1CC(NC(=O)c2ccc(C(N)=O)c(NCC3CC3)c2)CC(C)N1c1ccc(C(=O)NC(C)c2ccc(N3CCN(C)CC3)cc2)cn1.

What is the InChIKey of 2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide?

The InChIKey is RCVSVIBDJNRANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N8O3/c1-24-19-31(43-37(48)29-9-13-33(36(39)47)34(21-29)40-22-27-5-6-27)20-25(2)46(24)35-14-10-30(23-41-35)38(49)42-26(3)28-7-11-32(12-8-28)45-17-15-44(4)16-18-45/h7-14,21,23,25-27,31,40H,1,5-6,15-20,22H2,2-4H3,(H2,39,47)(H,42,49)(H,43,48).

What are the key properties of 2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide?

2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide has a molecular weight of 664.86 g/mol, XLogP of 4.55, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethylamino)-4-N-[2-methyl-6-methylidene-1-[5-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylcarbamoyl]-2-pyridinyl]piperidin-4-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 143797807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).