N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide

C27H26FN7O2 — CID 71134539

IUPACN-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)N2CCN(c3nc(N)nc4ccc(-c5ccc(F)cc5)nc34)CC2)cc1
InChIInChI=1S/C27H26FN7O2/c1-17-2-4-19(5-3-17)26(37)30-16-23(36)34-12-14-35(15-13-34)25-24-22(32-27(29)33-25)11-10-21(31-24)18-6-8-20(28)9-7-18/h2-11H,12-16H2,1H3,(H,30,37)(H2,29,32,33)
InChIKeyNRBSNXYJNMTLOW-UHFFFAOYSA-N
MW499.55 g/mol
LogP2.80
Rot. Bonds5

About N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide

N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide (PubChem CID 71134539) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
PubChem CID71134539
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC NameN-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)N2CCN(c3nc(N)nc4ccc(-c5ccc(F)cc5)nc34)CC2)cc1
InChIInChI=1S/C27H26FN7O2/c1-17-2-4-19(5-3-17)26(37)30-16-23(36)34-12-14-35(15-13-34)25-24-22(32-27(29)33-25)11-10-21(31-24)18-6-8-20(28)9-7-18/h2-11H,12-16H2,1H3,(H,30,37)(H2,29,32,33)
InChIKeyNRBSNXYJNMTLOW-UHFFFAOYSA-N
XLogP2.80
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 59647727
1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46175008
1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 71031511
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 68920782
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 110194428
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 68919359
ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate
CID 25154323
1-[4-[2-amino-6-(3,4-dichlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 68915006
1-[4-[2-amino-6-[4-(aminomethyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647869
[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-2-yl)methanone
CID 59647870
4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile
CID 59647883

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide (CID 71134539) is N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC(=O)N2CCN(c3nc(N)nc4ccc(-c5ccc(F)cc5)nc34)CC2)cc1.
What is the InChIKey of N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide?
The InChIKey is NRBSNXYJNMTLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-17-2-4-19(5-3-17)26(37)30-16-23(36)34-12-14-35(15-13-34)25-24-22(32-27(29)33-25)11-10-21(31-24)18-6-8-20(28)9-7-18/h2-11H,12-16H2,1H3,(H,30,37)(H2,29,32,33).
What are the key properties of N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide?
N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 499.55 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 71134539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).