1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone

C25H22F2N6O2 — CID 46175008

IUPAC1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2nc(-c3ccc(F)cc3)ccc2n1
InChIInChI=1S/C25H22F2N6O2/c26-17-3-1-16(2-4-17)20-9-10-21-23(29-20)24(31-25(28)30-21)33-13-11-32(12-14-33)22(34)15-35-19-7-5-18(27)6-8-19/h1-10H,11-15H2,(H2,28,30,31)
InChIKeyICJOHTVWKBWVAC-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.28
Rot. Bonds5

About 1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 46175008) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID46175008
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2nc(-c3ccc(F)cc3)ccc2n1
InChIInChI=1S/C25H22F2N6O2/c26-17-3-1-16(2-4-17)20-9-10-21-23(29-20)24(31-25(28)30-21)33-13-11-32(12-14-33)22(34)15-35-19-7-5-18(27)6-8-19/h1-10H,11-15H2,(H2,28,30,31)
InChIKeyICJOHTVWKBWVAC-UHFFFAOYSA-N
XLogP3.28
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 110194428
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-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile
CID 59647883
ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate
CID 25154323
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
1-[4-[2-amino-6-(3-ethoxy-4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647922
1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
(1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate
CID 91474324
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
N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 71134539
1-[4-[[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-phenoxyethanone
CID 59647732
1-[4-[2-amino-6-(4-methylthiophen-2-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647748

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 46175008) is 1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2nc(-c3ccc(F)cc3)ccc2n1.
What is the InChIKey of 1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is ICJOHTVWKBWVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c26-17-3-1-16(2-4-17)20-9-10-21-23(29-20)24(31-25(28)30-21)33-13-11-32(12-14-33)22(34)15-35-19-7-5-18(27)6-8-19/h1-10H,11-15H2,(H2,28,30,31).
What are the key properties of 1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 476.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 46175008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).