1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone

C27H27FN6O2 — CID 71031511

IUPAC1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3nc(N)nc4ccc(-c5ccc(F)cc5)nc34)[C@H](C)C2)cc1
InChIInChI=1S/C27H27FN6O2/c1-17-3-9-21(10-4-17)36-16-24(35)33-13-14-34(18(2)15-33)26-25-23(31-27(29)32-26)12-11-22(30-25)19-5-7-20(28)8-6-19/h3-12,18H,13-16H2,1-2H3,(H2,29,31,32)/t18-/m1/s1
InChIKeyVXFBBANKULLGOV-GOSISDBHSA-N
MW486.55 g/mol
LogP3.84
Rot. Bonds5

About 1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone

1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 71031511) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID71031511
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3nc(N)nc4ccc(-c5ccc(F)cc5)nc34)[C@H](C)C2)cc1
InChIInChI=1S/C27H27FN6O2/c1-17-3-9-21(10-4-17)36-16-24(35)33-13-14-34(18(2)15-33)26-25-23(31-27(29)32-26)12-11-22(30-25)19-5-7-20(28)8-6-19/h3-12,18H,13-16H2,1-2H3,(H2,29,31,32)/t18-/m1/s1
InChIKeyVXFBBANKULLGOV-GOSISDBHSA-N
XLogP3.84
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone with MolForge

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Related Compounds

1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46175008
1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 110194428
ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate
CID 25154323
4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile
CID 59647883
1-[4-[2-amino-6-[4-(aminomethyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647869
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
2-(4-fluorophenoxy)-1-(3-methyl-4-phenylpiperazin-1-yl)ethanone
CID 110707721
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-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
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-methylthiophen-2-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647748
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 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) is 1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(c3nc(N)nc4ccc(-c5ccc(F)cc5)nc34)[C@H](C)C2)cc1.
What is the InChIKey of 1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is VXFBBANKULLGOV-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-17-3-9-21(10-4-17)36-16-24(35)33-13-14-34(18(2)15-33)26-25-23(31-27(29)32-26)12-11-22(30-25)19-5-7-20(28)8-6-19/h3-12,18H,13-16H2,1-2H3,(H2,29,31,32)/t18-/m1/s1.
What are the key properties of 1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 486.55 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 71031511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).