(E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one

C42H39F3N8O3 — CID 171828651

About (E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one

(E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one (PubChem CID 171828651) has the molecular formula C42H39F3N8O3 and a molecular weight of 760.82 g/mol. Its IUPAC name is (E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one
• PubChem CID: 171828651
• Molecular Formula: C42H39F3N8O3
• Molecular Weight: 760.82 g/mol
• Exact Mass: 760.31
• IUPAC Name: (E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C=C/c6cc(C)nc(C)n6)C6(COC6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C42H39F3N8O3/c1-4-30-33(44)11-9-27-7-5-8-31(35(27)30)37-36(45)38-32(19-46-37)39(50-40(49-38)56-24-41-13-6-14-52(41)20-28(43)18-41)51-15-16-53(42(21-51)22-55-23-42)34(54)12-10-29-17-25(2)47-26(3)48-29/h1,5,7-12,17,19,28H,6,13-16,18,20-24H2,2-3H3/b12-10+/t28-,41+/m1/s1
• InChIKey: CJGPUHXMZNBAKD-YMFWMKEASA-N
• XLogP: 5.60
• TPSA: 109.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.82
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
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 (E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one (CID 171828651) is (E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C=C/c6cc(C)nc(C)n6)C6(COC6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one?

The InChIKey is CJGPUHXMZNBAKD-YMFWMKEASA-N. The full InChI is InChI=1S/C42H39F3N8O3/c1-4-30-33(44)11-9-27-7-5-8-31(35(27)30)37-36(45)38-32(19-46-37)39(50-40(49-38)56-24-41-13-6-14-52(41)20-28(43)18-41)51-15-16-53(42(21-51)22-55-23-42)34(54)12-10-29-17-25(2)47-26(3)48-29/h1,5,7-12,17,19,28H,6,13-16,18,20-24H2,2-3H3/b12-10+/t28-,41+/m1/s1.

What are the key properties of (E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one?

(E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one has a molecular weight of 760.82 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one is sourced from PubChem (CID 171828651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).