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]-N-methylprop-2-enamide

C45H47F3N8O4 — CID 175815804

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]-N-methylprop-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]-N-methylprop-2-enamide (PubChem CID 175815804) 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]-N-methylprop-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]-N-methylprop-2-enamide
• PubChem CID: 175815804
• 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]-N-methylprop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(NCC5(N(C)C(=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/c1-6-32-35(47)12-10-28-18-31(57)19-33(38(28)32)40-39(48)41-34(22-50-40)42(51-25-45(14-8-9-15-45)54(5)37(58)7-2)53-43(52-41)60-26-44(4)20-29(46)23-56(44)30-11-13-36(49-21-30)55-16-17-59-24-27(55)3/h1,7,10-13,18-19,21-22,27,29,57H,2,8-9,14-17,20,23-26H2,3-5H3,(H,51,52,53)/t27-,29-,44+/m1/s1
• InChIKey: MWNVFUSLGPEJGZ-QEDPMGTASA-N
• XLogP: 7.19
• TPSA: 129.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.92
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
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]-N-methylprop-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]-N-methylprop-2-enamide (CID 175815804) 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]-N-methylprop-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]-N-methylprop-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]-N-methylprop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(NCC5(N(C)C(=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]-N-methylprop-2-enamide?

The InChIKey is MWNVFUSLGPEJGZ-QEDPMGTASA-N. The full InChI is InChI=1S/C45H47F3N8O4/c1-6-32-35(47)12-10-28-18-31(57)19-33(38(28)32)40-39(48)41-34(22-50-40)42(51-25-45(14-8-9-15-45)54(5)37(58)7-2)53-43(52-41)60-26-44(4)20-29(46)23-56(44)30-11-13-36(49-21-30)55-16-17-59-24-27(55)3/h1,7,10-13,18-19,21-22,27,29,57H,2,8-9,14-17,20,23-26H2,3-5H3,(H,51,52,53)/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]-N-methylprop-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]-N-methylprop-2-enamide has a molecular weight of 820.92 g/mol, XLogP of 7.19, 11 rotatable bonds, 2 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]-N-methylprop-2-enamide is sourced from PubChem (CID 175815804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).