[(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone

C28H31N5O2 — CID 122644959

IUPAC[(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone
SMILES[H]/N=C(/c1ccnc(N)c1Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)C2(C)CC2)C1
InChIInChI=1S/C28H31N5O2/c1-28(14-15-28)27(34)33-17-5-6-19(18-33)24(29)23-13-16-31-26(30)25(23)32-20-9-11-22(12-10-20)35-21-7-3-2-4-8-21/h2-4,7-13,16,19,29,32H,5-6,14-15,17-18H2,1H3,(H2,30,31)/b29-24+/t19-/m1/s1
InChIKeyFQCXWMZBTIMCJW-PCNYTLQMSA-N
MW469.59 g/mol
LogP5.61
Rot. Bonds7

About [(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone

[(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone (PubChem CID 122644959) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is [(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone
PubChem CID122644959
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name[(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone
SMILES[H]/N=C(/c1ccnc(N)c1Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)C2(C)CC2)C1
InChIInChI=1S/C28H31N5O2/c1-28(14-15-28)27(34)33-17-5-6-19(18-33)24(29)23-13-16-31-26(30)25(23)32-20-9-11-22(12-10-20)35-21-7-3-2-4-8-21/h2-4,7-13,16,19,29,32H,5-6,14-15,17-18H2,1H3,(H2,30,31)/b29-24+/t19-/m1/s1
InChIKeyFQCXWMZBTIMCJW-PCNYTLQMSA-N
XLogP5.61
TPSA104.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 118193816
4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144870284
[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone
CID 118193812
(3R)-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 81119321
1-(4-phenoxybenzoyl)piperidine-3-carboxamide
CID 18159127
[2-oxo-2-(4-phenoxyanilino)ethyl] 1-propanoylpiperidine-3-carboxylate
CID 55818110
1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888936
(4-phenoxyphenyl)-[1-(pyridine-4-carbonyl)piperidin-3-yl]methanone
CID 45178915
1-[3-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59373992
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
CID 55355379
(4-methylpiperidin-1-yl)-[2-(4-phenoxyanilino)-4-pyridinyl]methanone
CID 109166454
1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420694

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone?
The IUPAC name of [(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone (CID 122644959) is [(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone.
What is the SMILES notation for [(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone?
The canonical SMILES for [(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone is [H]/N=C(/c1ccnc(N)c1Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)C2(C)CC2)C1.
What is the InChIKey of [(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone?
The InChIKey is FQCXWMZBTIMCJW-PCNYTLQMSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-28(14-15-28)27(34)33-17-5-6-19(18-33)24(29)23-13-16-31-26(30)25(23)32-20-9-11-22(12-10-20)35-21-7-3-2-4-8-21/h2-4,7-13,16,19,29,32H,5-6,14-15,17-18H2,1H3,(H2,30,31)/b29-24+/t19-/m1/s1.
What are the key properties of [(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone?
[(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 469.59 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 122644959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).