N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide

C29H37ClN5O4P — CID 163859526

About N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 163859526) has the molecular formula C29H37ClN5O4P and a molecular weight of 586.07 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 163859526
• Molecular Formula: C29H37ClN5O4P
• Molecular Weight: 586.07 g/mol
• Exact Mass: 585.23
• IUPAC Name: N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(CCc3ccccc3PC)n2)c(OC)cc1OCC(COC)N(C)C
• InChI: InChI=1S/C29H37ClN5O4P/c1-7-28(36)32-24-14-23(25(38-5)15-26(24)39-18-20(17-37-4)35(2)3)34-29-31-16-21(30)22(33-29)13-12-19-10-8-9-11-27(19)40-6/h7-11,14-16,20,40H,1,12-13,17-18H2,2-6H3,(H,32,36)(H,31,33,34)
• InChIKey: PBGCCQMYTYFABZ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.07
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide (CID 163859526) is N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(CCc3ccccc3PC)n2)c(OC)cc1OCC(COC)N(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is PBGCCQMYTYFABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN5O4P/c1-7-28(36)32-24-14-23(25(38-5)15-26(24)39-18-20(17-37-4)35(2)3)34-29-31-16-21(30)22(33-29)13-12-19-10-8-9-11-27(19)40-6/h7-11,14-16,20,40H,1,12-13,17-18H2,2-6H3,(H,32,36)(H,31,33,34).

What are the key properties of N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 586.07 g/mol, XLogP of 4.68, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 163859526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).