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

C29H29FN4O — CID 45205672

IUPAC4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
SMILESCOc1ccc(F)c(CN2CCCC(c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1
InChIInChI=1S/C29H29FN4O/c1-20-6-3-4-8-25(20)26-17-32-29(21-11-13-31-14-12-21)33-28(26)22-7-5-15-34(18-22)19-23-16-24(35-2)9-10-27(23)30/h3-4,6,8-14,16-17,22H,5,7,15,18-19H2,1-2H3
InChIKeyYWYAWGDLZBVAFA-UHFFFAOYSA-N
MW468.58 g/mol
LogP6.04
Rot. Bonds6

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

4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine (PubChem CID 45205672) has the molecular formula C29H29FN4O and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
PubChem CID45205672
Molecular FormulaC29H29FN4O
Molecular Weight468.58 g/mol
Exact Mass468.23
IUPAC Name4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
SMILESCOc1ccc(F)c(CN2CCCC(c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1
InChIInChI=1S/C29H29FN4O/c1-20-6-3-4-8-25(20)26-17-32-29(21-11-13-31-14-12-21)33-28(26)22-7-5-15-34(18-22)19-23-16-24(35-2)9-10-27(23)30/h3-4,6,8-14,16-17,22H,5,7,15,18-19H2,1-2H3
InChIKeyYWYAWGDLZBVAFA-UHFFFAOYSA-N
XLogP6.04
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-Ethyl-5-{3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149550
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
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10406636
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10429017
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
6-Ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 118753247
3-Methoxy-5-(7-methylpyrido[2,3-d]pyrimidin-2-yl)benzonitrile
CID 24180510
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-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine (CID 45205672) is 4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine is COc1ccc(F)c(CN2CCCC(c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1.
What is the InChIKey of 4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
The InChIKey is YWYAWGDLZBVAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O/c1-20-6-3-4-8-25(20)26-17-32-29(21-11-13-31-14-12-21)33-28(26)22-7-5-15-34(18-22)19-23-16-24(35-2)9-10-27(23)30/h3-4,6,8-14,16-17,22H,5,7,15,18-19H2,1-2H3.
What are the key properties of 4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine has a molecular weight of 468.58 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 45205672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).