(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C40H38F3N7O2 — CID 170619092

About (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170619092) has the molecular formula C40H38F3N7O2 and a molecular weight of 705.79 g/mol. Its IUPAC name is (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170619092
• Molecular Formula: C40H38F3N7O2
• Molecular Weight: 705.79 g/mol
• Exact Mass: 705.30
• IUPAC Name: (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6ccccn6)CC5C)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1
• InChI: InChI=1S/C33H26F2N6O2.C7H12FN/c1-4-21-9-7-10-22-11-8-13-24(27(21)22)29-28(35)30-25(18-37-29)31(39-33(38-30)43-3)41-16-15-40(19-20(41)2)32(42)26(34)17-23-12-5-6-14-36-23;8-6-4-7-2-1-3-9(7)5-6/h1,5-14,17-18,20H,15-16,19H2,2-3H3;6-7H,1-5H2/b26-17-
• InChIKey: SNJMQCQVHGLTMA-SJBLSZAKSA-N
• XLogP: 6.61
• TPSA: 87.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.79
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170619092) is (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6ccccn6)CC5C)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1.

What is the InChIKey of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is SNJMQCQVHGLTMA-SJBLSZAKSA-N. The full InChI is InChI=1S/C33H26F2N6O2.C7H12FN/c1-4-21-9-7-10-22-11-8-13-24(27(21)22)29-28(35)30-25(18-37-29)31(39-33(38-30)43-3)41-16-15-40(19-20(41)2)32(42)26(34)17-23-12-5-6-14-36-23;8-6-4-7-2-1-3-9(7)5-6/h1,5-14,17-18,20H,15-16,19H2,2-3H3;6-7H,1-5H2/b26-17-;.

What are the key properties of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 705.79 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170619092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).