3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine

C34H47N7 — CID 145038601

About 3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine

3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine (PubChem CID 145038601) has the molecular formula C34H47N7 and a molecular weight of 553.80 g/mol. Its IUPAC name is 3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
• PubChem CID: 145038601
• Molecular Formula: C34H47N7
• Molecular Weight: 553.80 g/mol
• Exact Mass: 553.39
• IUPAC Name: 3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
• SMILES: C=C/C(=C\C(=C/C)c1cnc(NC)c(C(=C)C(=C)Nc2nccc(N3CCN(C)CC3)c2C)c1)NC(=C)CC(C)C
• InChI: InChI=1S/C34H47N7/c1-11-28(20-30(12-2)38-24(5)19-23(3)4)29-21-31(34(35-9)37-22-29)25(6)27(8)39-33-26(7)32(13-14-36-33)41-17-15-40(10)16-18-41/h11-14,20-23,38H,2,5-6,8,15-19H2,1,3-4,7,9-10H3,(H,35,37)(H,36,39)/b28-11+,30-20+
• InChIKey: HZRBOWBRNXFAEK-BQMCQWOZSA-N
• XLogP: 6.84
• TPSA: 68.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.80
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine?

The IUPAC name of 3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine (CID 145038601) is 3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine.

What is the SMILES notation for 3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine?

The canonical SMILES for 3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine is C=C/C(=C\C(=C/C)c1cnc(NC)c(C(=C)C(=C)Nc2nccc(N3CCN(C)CC3)c2C)c1)NC(=C)CC(C)C.

What is the InChIKey of 3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine?

The InChIKey is HZRBOWBRNXFAEK-BQMCQWOZSA-N. The full InChI is InChI=1S/C34H47N7/c1-11-28(20-30(12-2)38-24(5)19-23(3)4)29-21-31(34(35-9)37-22-29)25(6)27(8)39-33-26(7)32(13-14-36-33)41-17-15-40(10)16-18-41/h11-14,20-23,38H,2,5-6,8,15-19H2,1,3-4,7,9-10H3,(H,35,37)(H,36,39)/b28-11+,30-20+.

What are the key properties of 3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine?

3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine has a molecular weight of 553.80 g/mol, XLogP of 6.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine is sourced from PubChem (CID 145038601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).