N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide

C45H47F3N8O4 — CID 166550284

About N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide

N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide (PubChem CID 166550284) has the molecular formula C45H47F3N8O4 and a molecular weight of 820.92 g/mol. Its IUPAC name is N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide
• PubChem CID: 166550284
• Molecular Formula: C45H47F3N8O4
• Molecular Weight: 820.92 g/mol
• Exact Mass: 820.37
• IUPAC Name: N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(NCC5(CNC(=O)C=C)CCCC5)nc(OC[C@]5(C)C[C@@H](F)CN5c5ccc(N6CCOC[C@H]6C)nc5)nc4c3F)c12
• InChI: InChI=1S/C45H47F3N8O4/c1-5-32-35(47)11-9-28-17-31(57)18-33(38(28)32)40-39(48)41-34(21-50-40)42(52-25-45(13-7-8-14-45)24-51-37(58)6-2)54-43(53-41)60-26-44(4)19-29(46)22-56(44)30-10-12-36(49-20-30)55-15-16-59-23-27(55)3/h1,6,9-12,17-18,20-21,27,29,57H,2,7-8,13-16,19,22-26H2,3-4H3,(H,51,58)(H,52,53,54)/t27-,29-,44+/m1/s1
• InChIKey: KCBABCBPNNYLOV-QEDPMGTASA-N
• XLogP: 7.09
• TPSA: 137.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.92
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide?

The IUPAC name of N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide (CID 166550284) is N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide?

The canonical SMILES for N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(NCC5(CNC(=O)C=C)CCCC5)nc(OC[C@]5(C)C[C@@H](F)CN5c5ccc(N6CCOC[C@H]6C)nc5)nc4c3F)c12.

What is the InChIKey of N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide?

The InChIKey is KCBABCBPNNYLOV-QEDPMGTASA-N. The full InChI is InChI=1S/C45H47F3N8O4/c1-5-32-35(47)11-9-28-17-31(57)18-33(38(28)32)40-39(48)41-34(21-50-40)42(52-25-45(13-7-8-14-45)24-51-37(58)6-2)54-43(53-41)60-26-44(4)19-29(46)22-56(44)30-10-12-36(49-20-30)55-15-16-59-23-27(55)3/h1,6,9-12,17-18,20-21,27,29,57H,2,7-8,13-16,19,22-26H2,3-4H3,(H,51,58)(H,52,53,54)/t27-,29-,44+/m1/s1.

What are the key properties of N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide?

N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide has a molecular weight of 820.92 g/mol, XLogP of 7.09, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl]prop-2-enamide is sourced from PubChem (CID 166550284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).