7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C29H24F7N5OS — CID 167080473

IUPAC7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCOc1cc(N2CCc3c(ncnc3N3CCN(Sc4c(F)c(F)c(F)c(F)c4C(F)(F)F)CC3)C2)c2ccccc2c1
InChIInChI=1S/C29H24F7N5OS/c1-42-17-12-16-4-2-3-5-18(16)21(13-17)40-7-6-19-20(14-40)37-15-38-28(19)39-8-10-41(11-9-39)43-27-22(29(34,35)36)23(30)24(31)25(32)26(27)33/h2-5,12-13,15H,6-11,14H2,1H3
InChIKeyBKIUDSGUECFUBT-UHFFFAOYSA-N
MW623.60 g/mol
LogP6.61
Rot. Bonds5

About 7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 167080473) has the molecular formula C29H24F7N5OS and a molecular weight of 623.60 g/mol. Its IUPAC name is 7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID167080473
Molecular FormulaC29H24F7N5OS
Molecular Weight623.60 g/mol
Exact Mass623.16
IUPAC Name7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCOc1cc(N2CCc3c(ncnc3N3CCN(Sc4c(F)c(F)c(F)c(F)c4C(F)(F)F)CC3)C2)c2ccccc2c1
InChIInChI=1S/C29H24F7N5OS/c1-42-17-12-16-4-2-3-5-18(16)21(13-17)40-7-6-19-20(14-40)37-15-38-28(19)39-8-10-41(11-9-39)43-27-22(29(34,35)36)23(30)24(31)25(32)26(27)33/h2-5,12-13,15H,6-11,14H2,1H3
InChIKeyBKIUDSGUECFUBT-UHFFFAOYSA-N
XLogP6.61
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.60
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 167080473) is 7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is COc1cc(N2CCc3c(ncnc3N3CCN(Sc4c(F)c(F)c(F)c(F)c4C(F)(F)F)CC3)C2)c2ccccc2c1.
What is the InChIKey of 7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is BKIUDSGUECFUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F7N5OS/c1-42-17-12-16-4-2-3-5-18(16)21(13-17)40-7-6-19-20(14-40)37-15-38-28(19)39-8-10-41(11-9-39)43-27-22(29(34,35)36)23(30)24(31)25(32)26(27)33/h2-5,12-13,15H,6-11,14H2,1H3.
What are the key properties of 7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 623.60 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxynaphthalen-1-yl)-4-[4-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 167080473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).