ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate

C28H30FN5O4 — CID 46126702

IUPACethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCc3nc(Cc4cccc(F)c4)nc(N4CCOCC4)c3C2)cc1
InChIInChI=1S/C28H30FN5O4/c1-2-38-27(35)20-6-8-22(9-7-20)30-28(36)34-11-10-24-23(18-34)26(33-12-14-37-15-13-33)32-25(31-24)17-19-4-3-5-21(29)16-19/h3-9,16H,2,10-15,17-18H2,1H3,(H,30,36)
InChIKeyWDPKTFKIEUGOGS-UHFFFAOYSA-N
MW519.58 g/mol
LogP3.81
Rot. Bonds6

About ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate

ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 46126702) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID46126702
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC Nameethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCc3nc(Cc4cccc(F)c4)nc(N4CCOCC4)c3C2)cc1
InChIInChI=1S/C28H30FN5O4/c1-2-38-27(35)20-6-8-22(9-7-20)30-28(36)34-11-10-24-23(18-34)26(33-12-14-37-15-13-33)32-25(31-24)17-19-4-3-5-21(29)16-19/h3-9,16H,2,10-15,17-18H2,1H3,(H,30,36)
InChIKeyWDPKTFKIEUGOGS-UHFFFAOYSA-N
XLogP3.81
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

Stk008107
CID 694929
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Methyl 4-[({4-[bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}carbamoyl)amino]benzoate
CID 44515696
4-[({4-[Bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}carbamoyl)amino]benzoic acid
CID 44516307
ethyl N-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]carbamate
CID 59239380
4-(4-Ethoxycarbonylanilino)-2-quinazolinecarboxylic acid ethyl ester
CID 1192535
Ethyl 4-{[4-(methoxycarbonyl)phenyl]amino}quinazoline-2-carboxylate
CID 1192536
Diethyl 4,4'-[(6-methylpyrimidine-2,4-diyl)diimino]dibenzoate
CID 1858265
Ethyl 4-[[6-(4-ethoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 24070578
Ethyl 4-[[2-(4-pyridyl)quinazolin-4-yl]amino]benzoate
CID 127027208
Ethyl 4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137648104
Ethyl 4-[(2,4-diamino-7,8-dihydropteridin-6-yl)methylamino]benzoate
CID 273235

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate (CID 46126702) is ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCc3nc(Cc4cccc(F)c4)nc(N4CCOCC4)c3C2)cc1.
What is the InChIKey of ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is WDPKTFKIEUGOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-2-38-27(35)20-6-8-22(9-7-20)30-28(36)34-11-10-24-23(18-34)26(33-12-14-37-15-13-33)32-25(31-24)17-19-4-3-5-21(29)16-19/h3-9,16H,2,10-15,17-18H2,1H3,(H,30,36).
What are the key properties of ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 519.58 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 46126702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).