N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C30H39N9O2 — CID 174023433

About N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 174023433) has the molecular formula C30H39N9O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 174023433
• Molecular Formula: C30H39N9O2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.32
• IUPAC Name: N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(Nc3ccccc3/N=C/C=CN)ncn2)c(OC)cc1N(C)CCN(CC)CC
• InChI: InChI=1S/C30H39N9O2/c1-6-30(40)37-24-18-25(27(41-5)19-26(24)38(4)16-17-39(7-2)8-3)36-29-20-28(33-21-34-29)35-23-13-10-9-12-22(23)32-15-11-14-31/h6,9-15,18-21H,1,7-8,16-17,31H2,2-5H3,(H,37,40)(H2,33,34,35,36)/b14-11?,32-15+
• InChIKey: HAHUUIXDNGRSKG-YCKYDSFLSA-N
• XLogP: 5.05
• TPSA: 133.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 174023433) is N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(Nc3ccccc3/N=C/C=CN)ncn2)c(OC)cc1N(C)CCN(CC)CC.

What is the InChIKey of N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is HAHUUIXDNGRSKG-YCKYDSFLSA-N. The full InChI is InChI=1S/C30H39N9O2/c1-6-30(40)37-24-18-25(27(41-5)19-26(24)38(4)16-17-39(7-2)8-3)36-29-20-28(33-21-34-29)35-23-13-10-9-12-22(23)32-15-11-14-31/h6,9-15,18-21H,1,7-8,16-17,31H2,2-5H3,(H,37,40)(H2,33,34,35,36)/b14-11?,32-15+.

What are the key properties of N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 557.70 g/mol, XLogP of 5.05, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[2-(3-aminoprop-2-enylideneamino)anilino]pyrimidin-4-yl]amino]-2-[2-(diethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 174023433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).