4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine

C25H32N6O — CID 92566725

IUPAC4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
SMILESCOc1cccc(CN2CCC[C@H](c3nn(C)cc3-c3ccnc(N4CCCC4)n3)C2)c1
InChIInChI=1S/C25H32N6O/c1-29-18-22(23-10-11-26-25(27-23)31-13-3-4-14-31)24(28-29)20-8-6-12-30(17-20)16-19-7-5-9-21(15-19)32-2/h5,7,9-11,15,18,20H,3-4,6,8,12-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyXAEAPUYVSFWOIL-FQEVSTJZSA-N
MW432.57 g/mol
LogP3.87
Rot. Bonds6

About 4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine

4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine (PubChem CID 92566725) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
PubChem CID92566725
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
SMILESCOc1cccc(CN2CCC[C@H](c3nn(C)cc3-c3ccnc(N4CCCC4)n3)C2)c1
InChIInChI=1S/C25H32N6O/c1-29-18-22(23-10-11-26-25(27-23)31-13-3-4-14-31)24(28-29)20-8-6-12-30(17-20)16-19-7-5-9-21(15-19)32-2/h5,7,9-11,15,18,20H,3-4,6,8,12-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyXAEAPUYVSFWOIL-FQEVSTJZSA-N
XLogP3.87
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methoxyphenyl)-[2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 110236146
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 154580901
[(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone
CID 92566665
2-[3-[1-(cyclohexylmethyl)piperidin-3-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol
CID 110224817
2-[(3-methoxyphenyl)methyl]-6-[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 95809167
2-[(3-methoxyphenyl)methyl]-6-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyridine
CID 95809205
2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 92566763
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850333
[3-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,2-oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 92599802
5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110233954
N-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine
CID 171996260

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine (CID 92566725) is 4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine is COc1cccc(CN2CCC[C@H](c3nn(C)cc3-c3ccnc(N4CCCC4)n3)C2)c1.
What is the InChIKey of 4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is XAEAPUYVSFWOIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N6O/c1-29-18-22(23-10-11-26-25(27-23)31-13-3-4-14-31)24(28-29)20-8-6-12-30(17-20)16-19-7-5-9-21(15-19)32-2/h5,7,9-11,15,18,20H,3-4,6,8,12-14,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 432.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 92566725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).