(2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile

C22H26N6O2 — CID 146251397

IUPAC(2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile
SMILESC=C(/C=C\C=C(/C)C#N)[C@@H]1CC=NN1C(=O)C1CCN(c2nccc(OC)n2)CC1
InChIInChI=1S/C22H26N6O2/c1-16(15-23)5-4-6-17(2)19-7-12-25-28(19)21(29)18-9-13-27(14-10-18)22-24-11-8-20(26-22)30-3/h4-6,8,11-12,18-19H,2,7,9-10,13-14H2,1,3H3/b6-4-,16-5+/t19-/m0/s1
InChIKeyODSCUBVMBPGGKJ-KOAPGRLNSA-N
MW406.49 g/mol
LogP2.87
Rot. Bonds6

About (2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile

(2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile (PubChem CID 146251397) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile
PubChem CID146251397
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name(2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile
SMILESC=C(/C=C\C=C(/C)C#N)[C@@H]1CC=NN1C(=O)C1CCN(c2nccc(OC)n2)CC1
InChIInChI=1S/C22H26N6O2/c1-16(15-23)5-4-6-17(2)19-7-12-25-28(19)21(29)18-9-13-27(14-10-18)22-24-11-8-20(26-22)30-3/h4-6,8,11-12,18-19H,2,7,9-10,13-14H2,1,3H3/b6-4-,16-5+/t19-/m0/s1
InChIKeyODSCUBVMBPGGKJ-KOAPGRLNSA-N
XLogP2.87
TPSA94.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
CID 146251413
(2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 125147498
1-(4-methoxypyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 31968556
N-(2-acetamidoethyl)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 31895955
cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 56814584
1-[(3R)-3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 95579755
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 47340436
4-methoxy-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 166900843
[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134522247
1-(4-methoxypyrimidin-2-yl)-N-[2-(methylamino)propyl]piperidine-4-carboxamide
CID 120830016
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 43521693
trans-(1R,2R)-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]cyclobutan-1-ol
CID 167811246

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile?
The IUPAC name of (2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile (CID 146251397) is (2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile?
The canonical SMILES for (2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile is C=C(/C=C\C=C(/C)C#N)[C@@H]1CC=NN1C(=O)C1CCN(c2nccc(OC)n2)CC1.
What is the InChIKey of (2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile?
The InChIKey is ODSCUBVMBPGGKJ-KOAPGRLNSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16(15-23)5-4-6-17(2)19-7-12-25-28(19)21(29)18-9-13-27(14-10-18)22-24-11-8-20(26-22)30-3/h4-6,8,11-12,18-19H,2,7,9-10,13-14H2,1,3H3/b6-4-,16-5+/t19-/m0/s1.
What are the key properties of (2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile?
(2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile has a molecular weight of 406.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-[(3S)-2-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-3,4-dihydropyrazol-3-yl]-2-methylhepta-2,4,6-trienenitrile is sourced from PubChem (CID 146251397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).