N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide

C26H24ClN7O3 — CID 122474363

About N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide

N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide (PubChem CID 122474363) has the molecular formula C26H24ClN7O3 and a molecular weight of 517.98 g/mol. Its IUPAC name is N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
• PubChem CID: 122474363
• Molecular Formula: C26H24ClN7O3
• Molecular Weight: 517.98 g/mol
• Exact Mass: 517.16
• IUPAC Name: N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3cncc(-c4cncc(Cl)c4)c3n2)c(OC)cc1OC1CN(C)C1
• InChI: InChI=1S/C26H24ClN7O3/c1-4-24(35)31-21-6-20(22(36-3)7-23(21)37-18-13-34(2)14-18)32-26-30-10-16-9-29-12-19(25(16)33-26)15-5-17(27)11-28-8-15/h4-12,18H,1,13-14H2,2-3H3,(H,31,35)(H,30,32,33)
• InChIKey: MLJSYGSDQXEDJK-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.98
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide (CID 122474363) is N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cncc(-c4cncc(Cl)c4)c3n2)c(OC)cc1OC1CN(C)C1.

What is the InChIKey of N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide?

The InChIKey is MLJSYGSDQXEDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O3/c1-4-24(35)31-21-6-20(22(36-3)7-23(21)37-18-13-34(2)14-18)32-26-30-10-16-9-29-12-19(25(16)33-26)15-5-17(27)11-28-8-15/h4-12,18H,1,13-14H2,2-3H3,(H,31,35)(H,30,32,33).

What are the key properties of N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide?

N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide has a molecular weight of 517.98 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122474363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).