acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine

C33H37ClFN7O4 — CID 170576524

About acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine

acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine (PubChem CID 170576524) has the molecular formula C33H37ClFN7O4 and a molecular weight of 650.16 g/mol. Its IUPAC name is acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine
• PubChem CID: 170576524
• Molecular Formula: C33H37ClFN7O4
• Molecular Weight: 650.16 g/mol
• Exact Mass: 649.26
• IUPAC Name: acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c(OC)c(-c4cc(O)cc5cccc(Cl)c45)cnc23)CC1.CC#N.CN1CCCC1
• InChI: InChI=1S/C26H23ClFN5O4.C5H11N.C2H3N/c1-14(28)25(35)33-9-7-32(8-10-33)24-22-21(30-26(31-24)37-3)23(36-2)18(13-29-22)17-12-16(34)11-15-5-4-6-19(27)20(15)17;1-6-4-2-3-5-6;1-2-3/h4-6,11-13,34H,1,7-10H2,2-3H3;2-5H2,1H3;1H3
• InChIKey: PTHZECCINSXOPI-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 127.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.16
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

The IUPAC name of acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine (CID 170576524) is acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine.

What is the SMILES notation for acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

The canonical SMILES for acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c(OC)c(-c4cc(O)cc5cccc(Cl)c45)cnc23)CC1.CC#N.CN1CCCC1.

What is the InChIKey of acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

The InChIKey is PTHZECCINSXOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O4.C5H11N.C2H3N/c1-14(28)25(35)33-9-7-32(8-10-33)24-22-21(30-26(31-24)37-3)23(36-2)18(13-29-22)17-12-16(34)11-15-5-4-6-19(27)20(15)17;1-6-4-2-3-5-6;1-2-3/h4-6,11-13,34H,1,7-10H2,2-3H3;2-5H2,1H3;1H3.

What are the key properties of acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine has a molecular weight of 650.16 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2,8-dimethoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 170576524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).