2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine

C32H42F2N6O3 — CID 142595033

About 2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine

2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine (PubChem CID 142595033) has the molecular formula C32H42F2N6O3 and a molecular weight of 596.72 g/mol. Its IUPAC name is 2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine.

Molecular Properties

• Compound Name: 2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine
• PubChem CID: 142595033
• Molecular Formula: C32H42F2N6O3
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.33
• IUPAC Name: 2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine
• SMILES: CC(C)N1CCCC1.COc1nc2c(c(N3CCN(C(=O)C(C)(F)F)CC3)n1)CCN(c1cc(O)cc3ccccc13)C2
• InChI: InChI=1S/C25H27F2N5O3.C7H15N/c1-25(26,27)23(34)31-11-9-30(10-12-31)22-19-7-8-32(15-20(19)28-24(29-22)35-2)21-14-17(33)13-16-5-3-4-6-18(16)21;1-7(2)8-5-3-4-6-8/h3-6,13-14,33H,7-12,15H2,1-2H3;7H,3-6H2,1-2H3
• InChIKey: DURKYQCQJSYKOG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine?

The IUPAC name of 2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine (CID 142595033) is 2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine.

What is the SMILES notation for 2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine?

The canonical SMILES for 2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine is CC(C)N1CCCC1.COc1nc2c(c(N3CCN(C(=O)C(C)(F)F)CC3)n1)CCN(c1cc(O)cc3ccccc13)C2.

What is the InChIKey of 2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine?

The InChIKey is DURKYQCQJSYKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3.C7H15N/c1-25(26,27)23(34)31-11-9-30(10-12-31)22-19-7-8-32(15-20(19)28-24(29-22)35-2)21-14-17(33)13-16-5-3-4-6-18(16)21;1-7(2)8-5-3-4-6-8/h3-6,13-14,33H,7-12,15H2,1-2H3;7H,3-6H2,1-2H3.

What are the key properties of 2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine?

2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine has a molecular weight of 596.72 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine is sourced from PubChem (CID 142595033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).