ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

C37H39F2N5O3 — CID 70822083

IUPACethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCn1c2c(c(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nc1=O)C(c1ccccc1)C(C(=O)OCC)=C(C)N2
InChIInChI=1S/C37H39F2N5O3/c1-4-19-44-35-32(31(25-9-7-6-8-10-25)30(24(3)40-35)36(45)47-5-2)34(41-37(44)46)43-22-20-42(21-23-43)33(26-11-15-28(38)16-12-26)27-13-17-29(39)18-14-27/h6-18,31,33,40H,4-5,19-23H2,1-3H3
InChIKeyONLYRMCRCVAGTA-UHFFFAOYSA-N
MW639.75 g/mol
LogP6.24
Rot. Bonds9

About ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 70822083) has the molecular formula C37H39F2N5O3 and a molecular weight of 639.75 g/mol. Its IUPAC name is ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID70822083
Molecular FormulaC37H39F2N5O3
Molecular Weight639.75 g/mol
Exact Mass639.30
IUPAC Nameethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCn1c2c(c(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nc1=O)C(c1ccccc1)C(C(=O)OCC)=C(C)N2
InChIInChI=1S/C37H39F2N5O3/c1-4-19-44-35-32(31(25-9-7-6-8-10-25)30(24(3)40-35)36(45)47-5-2)34(41-37(44)46)43-22-20-42(21-23-43)33(26-11-15-28(38)16-12-26)27-13-17-29(39)18-14-27/h6-18,31,33,40H,4-5,19-23H2,1-3H3
InChIKeyONLYRMCRCVAGTA-UHFFFAOYSA-N
XLogP6.24
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 91435597
ethyl 1-(3-hydroxyphenyl)-5,7-dimethyl-2-oxo-4-[4-(2-phenylethyl)piperazin-1-yl]-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 70822183
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717
ethyl (4R,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110393
ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160009
ethyl (5R)-2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136829617
ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135658005
diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857279
diethyl 4-benzhydryl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13001830
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10032484
methyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7160979

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 70822083) is ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is CCCn1c2c(c(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nc1=O)C(c1ccccc1)C(C(=O)OCC)=C(C)N2.
What is the InChIKey of ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ONLYRMCRCVAGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N5O3/c1-4-19-44-35-32(31(25-9-7-6-8-10-25)30(24(3)40-35)36(45)47-5-2)34(41-37(44)46)43-22-20-42(21-23-43)33(26-11-15-28(38)16-12-26)27-13-17-29(39)18-14-27/h6-18,31,33,40H,4-5,19-23H2,1-3H3.
What are the key properties of ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 639.75 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-methyl-2-oxo-5-phenyl-1-propyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 70822083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).