(Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one

C39H34F4N8O3 — CID 170438932

About (Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one

(Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one (PubChem CID 170438932) has the molecular formula C39H34F4N8O3 and a molecular weight of 738.75 g/mol. Its IUPAC name is (Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one
• PubChem CID: 170438932
• Molecular Formula: C39H34F4N8O3
• Molecular Weight: 738.75 g/mol
• Exact Mass: 738.27
• IUPAC Name: (Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6ncccn6)C[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C39H34F4N8O3/c1-3-26-29(41)7-6-23-14-25(52)15-27(32(23)26)34-33(43)35-28(18-46-34)36(48-38(47-35)54-21-39-8-4-11-50(39)20-24(40)17-39)51-13-12-49(19-22(51)2)37(53)30(42)16-31-44-9-5-10-45-31/h1,5-7,9-10,14-16,18,22,24,52H,4,8,11-13,17,19-21H2,2H3/b30-16-/t22-,24+,39-/m0/s1
• InChIKey: MLRNDKGBNVGTKN-LRZLPNBQSA-N
• XLogP: 5.60
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
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 (Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one (CID 170438932) is (Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one?

The canonical SMILES for (Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6ncccn6)C[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one?

The InChIKey is MLRNDKGBNVGTKN-LRZLPNBQSA-N. The full InChI is InChI=1S/C39H34F4N8O3/c1-3-26-29(41)7-6-23-14-25(52)15-27(32(23)26)34-33(43)35-28(18-46-34)36(48-38(47-35)54-21-39-8-4-11-50(39)20-24(40)17-39)51-13-12-49(19-22(51)2)37(53)30(42)16-31-44-9-5-10-45-31/h1,5-7,9-10,14-16,18,22,24,52H,4,8,11-13,17,19-21H2,2H3/b30-16-/t22-,24+,39-/m0/s1.

What are the key properties of (Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one?

(Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one has a molecular weight of 738.75 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(3S)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-3-methylpiperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one is sourced from PubChem (CID 170438932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).