[1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone

C27H31N5O — CID 142238752

IUPAC[1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone
SMILESC=C1C=C(c2ccncc2)N=C(N2CCCC(C(=O)N3CCC4=C(C=CCC=C4)C3)C2)N1C
InChIInChI=1S/C27H31N5O/c1-20-17-25(22-10-13-28-14-11-22)29-27(30(20)2)32-15-6-9-24(19-32)26(33)31-16-12-21-7-4-3-5-8-23(21)18-31/h4-5,7-8,10-11,13-14,17,24H,1,3,6,9,12,15-16,18-19H2,2H3
InChIKeyNLQLOXUJDGOVOM-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.99
Rot. Bonds2

About [1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone

[1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone (PubChem CID 142238752) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is [1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone
PubChem CID142238752
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name[1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone
SMILESC=C1C=C(c2ccncc2)N=C(N2CCCC(C(=O)N3CCC4=C(C=CCC=C4)C3)C2)N1C
InChIInChI=1S/C27H31N5O/c1-20-17-25(22-10-13-28-14-11-22)29-27(30(20)2)32-15-6-9-24(19-32)26(33)31-16-12-21-7-4-3-5-8-23(21)18-31/h4-5,7-8,10-11,13-14,17,24H,1,3,6,9,12,15-16,18-19H2,2H3
InChIKeyNLQLOXUJDGOVOM-UHFFFAOYSA-N
XLogP3.99
TPSA52.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone with MolForge

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Related Compounds

1-methyl-6-methylidene-2-[3-[1-(4-phenylphenyl)ethenyl]piperidin-1-yl]-4-pyridin-4-ylpyrimidine
CID 142238726
2-[3-[1-(2-ethyl-5-fluorophenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine
CID 142238544
2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine
CID 142238721
3,4-dihydro-2H-quinolin-1-yl-[1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 142238753
2-[1-[1-(1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidin-2-yl)piperidin-3-yl]ethenyl]-3,4-dihydro-1H-isoquinoline
CID 142224109
5-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 53204011
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]methanone
CID 171993747
3-chloro-N-[1-[1-[4-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-methyl-6-methylidenepyrimidin-2-yl]piperidin-3-yl]ethenyl]aniline
CID 142238681
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 34989712
(6R)-1,6-dimethyl-4-[(3S)-1-(pyridine-4-carbonyl)piperidine-3-carbonyl]piperazin-2-one
CID 124917954
1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 56767515
(3,5-dimethylpiperidin-1-yl)-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952772

Frequently Asked Questions

What is the IUPAC name of [1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone?
The IUPAC name of [1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone (CID 142238752) is [1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone.
What is the SMILES notation for [1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone?
The canonical SMILES for [1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone is C=C1C=C(c2ccncc2)N=C(N2CCCC(C(=O)N3CCC4=C(C=CCC=C4)C3)C2)N1C.
What is the InChIKey of [1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone?
The InChIKey is NLQLOXUJDGOVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-20-17-25(22-10-13-28-14-11-22)29-27(30(20)2)32-15-6-9-24(19-32)26(33)31-16-12-21-7-4-3-5-8-23(21)18-31/h4-5,7-8,10-11,13-14,17,24H,1,3,6,9,12,15-16,18-19H2,2H3.
What are the key properties of [1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone?
[1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone has a molecular weight of 441.58 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone is sourced from PubChem (CID 142238752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).