N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C25H31ClN8O2 — CID 130205901

About N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 130205901) has the molecular formula C25H31ClN8O2 and a molecular weight of 511.03 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 130205901
• Molecular Formula: C25H31ClN8O2
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.23
• IUPAC Name: N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3ccc(NC)nc3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C25H31ClN8O2/c1-7-23(35)30-18-12-19(21(36-6)13-20(18)34(5)11-10-33(3)4)31-25-29-15-17(26)24(32-25)16-8-9-22(27-2)28-14-16/h7-9,12-15H,1,10-11H2,2-6H3,(H,27,28)(H,30,35)(H,29,31,32)
• InChIKey: VWGBACSSGCUTBJ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 130205901) is N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3ccc(NC)nc3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is VWGBACSSGCUTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN8O2/c1-7-23(35)30-18-12-19(21(36-6)13-20(18)34(5)11-10-33(3)4)31-25-29-15-17(26)24(32-25)16-8-9-22(27-2)28-14-16/h7-9,12-15H,1,10-11H2,2-6H3,(H,27,28)(H,30,35)(H,29,31,32).

What are the key properties of N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 511.03 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 130205901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).