4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine

C28H27FN4O — CID 42346963

IUPAC4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C28H27FN4O/c1-34-25-7-3-5-23(17-25)26-18-31-28(22-8-12-30-13-9-22)32-27(26)21-10-14-33(15-11-21)19-20-4-2-6-24(29)16-20/h2-9,12-13,16-18,21H,10-11,14-15,19H2,1H3
InChIKeyPFDNJVARZMNRQV-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.73
Rot. Bonds6

About 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine

4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine (PubChem CID 42346963) has the molecular formula C28H27FN4O and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
PubChem CID42346963
Molecular FormulaC28H27FN4O
Molecular Weight454.55 g/mol
Exact Mass454.22
IUPAC Name4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C28H27FN4O/c1-34-25-7-3-5-23(17-25)26-18-31-28(22-8-12-30-13-9-22)32-27(26)21-10-14-33(15-11-21)19-20-4-2-6-24(29)16-20/h2-9,12-13,16-18,21H,10-11,14-15,19H2,1H3
InChIKeyPFDNJVARZMNRQV-UHFFFAOYSA-N
XLogP5.73
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-Ethyl-5-{3-[2-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149549
6-Ethyl-5-{3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149550
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
6-Ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 71525312
5-[3-(3-Methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
CID 71560291
2-(2,3-Dimethylphenoxy)-4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]pyrimidine
CID 18536630
4-[4-(4-Methoxyphenyl)piperazin-1-Yl]-2-(Pyridin-2-Yl)quinazoline
CID 58279815
2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[2,3-d]pyrimidine
CID 134611708
cis-1-(4-(3-Methoxyphenyl)cyclohexyl)-4-(pyridin-2-yl)piperazine
CID 10020855
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
6-Ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 118753247
6-Ethyl-5-{(3r)-3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]but-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 56955942

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine (CID 42346963) is 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cccc(F)c3)CC2)c1.
What is the InChIKey of 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
The InChIKey is PFDNJVARZMNRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O/c1-34-25-7-3-5-23(17-25)26-18-31-28(22-8-12-30-13-9-22)32-27(26)21-10-14-33(15-11-21)19-20-4-2-6-24(29)16-20/h2-9,12-13,16-18,21H,10-11,14-15,19H2,1H3.
What are the key properties of 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine has a molecular weight of 454.55 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 42346963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).