4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C33H33ClFN7O3 — CID 170310606

About 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 170310606) has the molecular formula C33H33ClFN7O3 and a molecular weight of 630.12 g/mol. Its IUPAC name is 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 170310606
• Molecular Formula: C33H33ClFN7O3
• Molecular Weight: 630.12 g/mol
• Exact Mass: 629.23
• IUPAC Name: 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: N#CCC1CN(c2nc(OCC3(CN4CCCC4)CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)O
• InChI: InChI=1S/C33H33ClFN7O3/c34-25-8-4-6-21-5-3-7-23(26(21)25)28-27(35)29-24(17-37-28)30(41-15-16-42(32(43)44)22(18-41)9-12-36)39-31(38-29)45-20-33(10-11-33)19-40-13-1-2-14-40/h3-8,17,22H,1-2,9-11,13-16,18-20H2,(H,43,44)
• InChIKey: GDCYGPNAZYYMMT-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 118.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.12
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The IUPAC name of 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 170310606) is 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The canonical SMILES for 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is N#CCC1CN(c2nc(OCC3(CN4CCCC4)CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)O.

What is the InChIKey of 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The InChIKey is GDCYGPNAZYYMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN7O3/c34-25-8-4-6-21-5-3-7-23(26(21)25)28-27(35)29-24(17-37-28)30(41-15-16-42(32(43)44)22(18-41)9-12-36)39-31(38-29)45-20-33(10-11-33)19-40-13-1-2-14-40/h3-8,17,22H,1-2,9-11,13-16,18-20H2,(H,43,44).

What are the key properties of 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 630.12 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170310606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).