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

C28H33ClF2N6O — CID 138611122

IUPAC7-(8-chloronaphthalen-1-yl)-4-[(2R)-2-(difluoromethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCNC[C@@H]3C(F)F)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C28H33ClF2N6O/c1-35-12-4-7-19(35)17-38-28-33-22-16-36(23-9-3-6-18-5-2-8-21(29)25(18)23)13-10-20(22)27(34-28)37-14-11-32-15-24(37)26(30)31/h2-3,5-6,8-9,19,24,26,32H,4,7,10-17H2,1H3/t19-,24+/m0/s1
InChIKeyVPDTZKSXGXMJFT-YADARESESA-N
MW543.06 g/mol
LogP4.36
Rot. Bonds6

About 7-(8-chloronaphthalen-1-yl)-4-[(2R)-2-(difluoromethyl)piperazin-1-yl]-2-[[(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-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 138611122) 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-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name7-(8-chloronaphthalen-1-yl)-4-[(2R)-2-(difluoromethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID138611122
Molecular FormulaC28H33ClF2N6O
Molecular Weight543.06 g/mol
Exact Mass542.24
IUPAC Name7-(8-chloronaphthalen-1-yl)-4-[(2R)-2-(difluoromethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCNC[C@@H]3C(F)F)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C28H33ClF2N6O/c1-35-12-4-7-19(35)17-38-28-33-22-16-36(23-9-3-6-18-5-2-8-21(29)25(18)23)13-10-20(22)27(34-28)37-14-11-32-15-24(37)26(30)31/h2-3,5-6,8-9,19,24,26,32H,4,7,10-17H2,1H3/t19-,24+/m0/s1
InChIKeyVPDTZKSXGXMJFT-YADARESESA-N
XLogP4.36
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.06
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(2R)-2-(difluoromethyl)piperazin-1-yl]-2-[[(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-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 138611122) is 7-(8-chloronaphthalen-1-yl)-4-[(2R)-2-(difluoromethyl)piperazin-1-yl]-2-[[(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-1-yl]-2-[[(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-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CN1CCC[C@H]1COc1nc2c(c(N3CCNC[C@@H]3C(F)F)n1)CCN(c1cccc3cccc(Cl)c13)C2.
What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-[(2R)-2-(difluoromethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is VPDTZKSXGXMJFT-YADARESESA-N. The full InChI is InChI=1S/C28H33ClF2N6O/c1-35-12-4-7-19(35)17-38-28-33-22-16-36(23-9-3-6-18-5-2-8-21(29)25(18)23)13-10-20(22)27(34-28)37-14-11-32-15-24(37)26(30)31/h2-3,5-6,8-9,19,24,26,32H,4,7,10-17H2,1H3/t19-,24+/m0/s1.
What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-[(2R)-2-(difluoromethyl)piperazin-1-yl]-2-[[(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-1-yl]-2-[[(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 4.36, 6 rotatable bonds, 1 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-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 138611122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).