N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide

C26H24ClFN6O2 — CID 68917719

IUPACN-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide
SMILESCCOc1ccc(-c2cnc3c(N4CCNCC4C(=O)Nc4cccc(Cl)c4)ncnc3c2)cc1F
InChIInChI=1S/C26H24ClFN6O2/c1-2-36-23-7-6-16(10-20(23)28)17-11-21-24(30-13-17)25(32-15-31-21)34-9-8-29-14-22(34)26(35)33-19-5-3-4-18(27)12-19/h3-7,10-13,15,22,29H,2,8-9,14H2,1H3,(H,33,35)
InChIKeyXZDDCXBNDXOMQQ-UHFFFAOYSA-N
MW506.97 g/mol
LogP4.30
Rot. Bonds6

About N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide

N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide (PubChem CID 68917719) has the molecular formula C26H24ClFN6O2 and a molecular weight of 506.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide
PubChem CID68917719
Molecular FormulaC26H24ClFN6O2
Molecular Weight506.97 g/mol
Exact Mass506.16
IUPAC NameN-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide
SMILESCCOc1ccc(-c2cnc3c(N4CCNCC4C(=O)Nc4cccc(Cl)c4)ncnc3c2)cc1F
InChIInChI=1S/C26H24ClFN6O2/c1-2-36-23-7-6-16(10-20(23)28)17-11-21-24(30-13-17)25(32-15-31-21)34-9-8-29-14-22(34)26(35)33-19-5-3-4-18(27)12-19/h3-7,10-13,15,22,29H,2,8-9,14H2,1H3,(H,33,35)
InChIKeyXZDDCXBNDXOMQQ-UHFFFAOYSA-N
XLogP4.30
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4-(2-Fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl)(4-(quinolin-3-yl)piperazin-1-yl)methanone
CID 54580295
(4-(2-Fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl)(4-(quinolin-3-yl)piperazin-1-yl)methanone
CID 54583296
1-((4-(3-Chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)-4-methylpiperazine-2-carboxamide
CID 44410960
N-(2,6-difluorophenyl)-4-(2-methyl-4-(6-(methylamino)pyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)piperidine-1-carboxamide
CID 44426283
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 74221116
N-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide
CID 44528788
N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 44528799
N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine
CID 44528800
N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 44528856
N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine
CID 44528857
N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N-methylethane-1,2-diamine
CID 44528884
N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
CID 44564023

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide (CID 68917719) is N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide is CCOc1ccc(-c2cnc3c(N4CCNCC4C(=O)Nc4cccc(Cl)c4)ncnc3c2)cc1F.
What is the InChIKey of N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide?
The InChIKey is XZDDCXBNDXOMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c1-2-36-23-7-6-16(10-20(23)28)17-11-21-24(30-13-17)25(32-15-31-21)34-9-8-29-14-22(34)26(35)33-19-5-3-4-18(27)12-19/h3-7,10-13,15,22,29H,2,8-9,14H2,1H3,(H,33,35).
What are the key properties of N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide?
N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide has a molecular weight of 506.97 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-[7-(4-ethoxy-3-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide is sourced from PubChem (CID 68917719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).