7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C28H33ClF2N6O — CID 175579590

About 7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 175579590) has the molecular formula C28H33ClF2N6O and a molecular weight of 543.06 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 175579590
• Molecular Formula: C28H33ClF2N6O
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.24
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: CN1CCC[C@H]1C(Oc1ncnc2c1CCN(c1cccc3cccc(Cl)c13)C2)[C@@]1(C(F)F)CNCCN1
• InChI: InChI=1S/C28H33ClF2N6O/c1-36-13-4-9-23(36)25(28(27(30)31)16-32-11-12-35-28)38-26-19-10-14-37(15-21(19)33-17-34-26)22-8-3-6-18-5-2-7-20(29)24(18)22/h2-3,5-8,17,23,25,27,32,35H,4,9-16H2,1H3/t23-,25?,28+/m0/s1
• InChIKey: CZIJBPSXJJXYOJ-IDMRXPQASA-N
• XLogP: 3.88
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 175579590) is 7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CN1CCC[C@H]1C(Oc1ncnc2c1CCN(c1cccc3cccc(Cl)c13)C2)[C@@]1(C(F)F)CNCCN1.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is CZIJBPSXJJXYOJ-IDMRXPQASA-N. The full InChI is InChI=1S/C28H33ClF2N6O/c1-36-13-4-9-23(36)25(28(27(30)31)16-32-11-12-35-28)38-26-19-10-14-37(15-21(19)33-17-34-26)22-8-3-6-18-5-2-7-20(29)24(18)22/h2-3,5-8,17,23,25,27,32,35H,4,9-16H2,1H3/t23-,25?,28+/m0/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 543.06 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-[[(2R)-2-(difluoromethyl)piperazin-2-yl]-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 175579590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).