acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C37H41F2N7O3 — CID 142595207

About acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 142595207) has the molecular formula C37H41F2N7O3 and a molecular weight of 669.78 g/mol. Its IUPAC name is acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 142595207
• Molecular Formula: C37H41F2N7O3
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.32
• IUPAC Name: acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC#N.CN1CC(F)(F)CC1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C35H38F2N6O3.C2H3N/c1-40-24-35(36,37)20-27(40)23-45-33-38-30-21-43(31-13-7-11-26-10-5-6-12-28(26)31)15-14-29(30)32(39-33)41-16-18-42(19-17-41)34(44)46-22-25-8-3-2-4-9-25;1-2-3/h2-13,27H,14-24H2,1H3;1H3
• InChIKey: ZZKWYLKRULGVOI-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 142595207) is acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC#N.CN1CC(F)(F)CC1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCN(c1cccc3ccccc13)C2.

What is the InChIKey of acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is ZZKWYLKRULGVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N6O3.C2H3N/c1-40-24-35(36,37)20-27(40)23-45-33-38-30-21-43(31-13-7-11-26-10-5-6-12-28(26)31)15-14-29(30)32(39-33)41-16-18-42(19-17-41)34(44)46-22-25-8-3-2-4-9-25;1-2-3/h2-13,27H,14-24H2,1H3;1H3.

What are the key properties of acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 669.78 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;benzyl 4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142595207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).