N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C32H42N6O5 — CID 138538587

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 138538587) has the molecular formula C32H42N6O5 and a molecular weight of 590.73 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 138538587
• Molecular Formula: C32H42N6O5
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.32
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(OCCC)cc3OCCC)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C32H42N6O5/c1-8-17-42-22-11-12-23(28(19-22)43-18-9-2)31(40)24-13-14-33-32(35-24)36-26-20-25(34-30(39)10-3)27(21-29(26)41-7)38(6)16-15-37(4)5/h10-14,19-21H,3,8-9,15-18H2,1-2,4-7H3,(H,34,39)(H,33,35,36)
• InChIKey: QIMZFAOCXGVSKB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 138538587) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(OCCC)cc3OCCC)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is QIMZFAOCXGVSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O5/c1-8-17-42-22-11-12-23(28(19-22)43-18-9-2)31(40)24-13-14-33-32(35-24)36-26-20-25(34-30(39)10-3)27(21-29(26)41-7)38(6)16-15-37(4)5/h10-14,19-21H,3,8-9,15-18H2,1-2,4-7H3,(H,34,39)(H,33,35,36).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 590.73 g/mol, XLogP of 5.16, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,4-dipropoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 138538587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).