N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide

C38H40F2N6O5 — CID 168987600

About N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide

N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide (PubChem CID 168987600) has the molecular formula C38H40F2N6O5 and a molecular weight of 698.77 g/mol. Its IUPAC name is N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide
• PubChem CID: 168987600
• Molecular Formula: C38H40F2N6O5
• Molecular Weight: 698.77 g/mol
• Exact Mass: 698.30
• IUPAC Name: N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)[C@@H](NC(=O)C=C)C5)nc(OCC5(CN6CCOCC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H40F2N6O5/c1-4-25-28(39)8-7-23-17-24(47)18-26(31(23)25)33-32(40)34-27(19-41-33)35(46-12-6-9-37(3,49)29(20-46)42-30(48)5-2)44-36(43-34)51-22-38(10-11-38)21-45-13-15-50-16-14-45/h1,5,7-8,17-19,29,47,49H,2,6,9-16,20-22H2,3H3,(H,42,48)/t29-,37+/m0/s1
• InChIKey: MZQCJVBKWCCNEX-LUPQGNFSSA-N
• XLogP: 4.32
• TPSA: 133.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.77
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide (CID 168987600) is N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)[C@@H](NC(=O)C=C)C5)nc(OCC5(CN6CCOCC6)CC5)nc4c3F)c12.

What is the InChIKey of N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide?

The InChIKey is MZQCJVBKWCCNEX-LUPQGNFSSA-N. The full InChI is InChI=1S/C38H40F2N6O5/c1-4-25-28(39)8-7-23-17-24(47)18-26(31(23)25)33-32(40)34-27(19-41-33)35(46-12-6-9-37(3,49)29(20-46)42-30(48)5-2)44-36(43-34)51-22-38(10-11-38)21-45-13-15-50-16-14-45/h1,5,7-8,17-19,29,47,49H,2,6,9-16,20-22H2,3H3,(H,42,48)/t29-,37+/m0/s1.

What are the key properties of N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide?

N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide has a molecular weight of 698.77 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]prop-2-enamide is sourced from PubChem (CID 168987600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).