1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one

C21H22ClN7O — CID 174305322

IUPAC1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
SMILESNC/C=C1/C[C@H](Nc2ncc(Cl)cn2)C[C@H]1Nc1ccc(-n2ccccc2=O)cn1
InChIInChI=1S/C21H22ClN7O/c22-15-11-25-21(26-12-15)27-16-9-14(6-7-23)18(10-16)28-19-5-4-17(13-24-19)29-8-2-1-3-20(29)30/h1-6,8,11-13,16,18H,7,9-10,23H2,(H,24,28)(H,25,26,27)/b14-6-/t16-,18+/m0/s1
InChIKeyYXOPHRLWTZQTDV-SGFKISJESA-N
MW423.91 g/mol
LogP2.62
Rot. Bonds6

About 1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one

1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one (PubChem CID 174305322) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is 1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
PubChem CID174305322
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
SMILESNC/C=C1/C[C@H](Nc2ncc(Cl)cn2)C[C@H]1Nc1ccc(-n2ccccc2=O)cn1
InChIInChI=1S/C21H22ClN7O/c22-15-11-25-21(26-12-15)27-16-9-14(6-7-23)18(10-16)28-19-5-4-17(13-24-19)29-8-2-1-3-20(29)30/h1-6,8,11-13,16,18H,7,9-10,23H2,(H,24,28)(H,25,26,27)/b14-6-/t16-,18+/m0/s1
InChIKeyYXOPHRLWTZQTDV-SGFKISJESA-N
XLogP2.62
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one with MolForge

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Related Compounds

1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
CID 171512409
1-[2-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]pyrimidin-5-yl]pyridin-2-one
CID 167167371
lithium 3-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]-1,2,4-triazine-6-carboxylate
CID 171756462
1-(6-chloro-3-pyridinyl)pyridin-2-one
CID 135221335
1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one
CID 155114696
1-[6-[[(2R,4R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one
CID 155114690
1-[6-[[(1R)-3-[(2,4-dimethoxyphenyl)methylamino]-2,3-dihydro-1H-inden-1-yl]amino]-3-pyridinyl]pyridin-2-one
CID 170722718
4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one
CID 155003173
3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 177336201
1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
CID 171100937
1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
CID 171100697
1-[6-[[(1S,3S)-3-[(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
CID 171767402

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
The IUPAC name of 1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one (CID 174305322) is 1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one is NC/C=C1/C[C@H](Nc2ncc(Cl)cn2)C[C@H]1Nc1ccc(-n2ccccc2=O)cn1.
What is the InChIKey of 1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
The InChIKey is YXOPHRLWTZQTDV-SGFKISJESA-N. The full InChI is InChI=1S/C21H22ClN7O/c22-15-11-25-21(26-12-15)27-16-9-14(6-7-23)18(10-16)28-19-5-4-17(13-24-19)29-8-2-1-3-20(29)30/h1-6,8,11-13,16,18H,7,9-10,23H2,(H,24,28)(H,25,26,27)/b14-6-/t16-,18+/m0/s1.
What are the key properties of 1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one has a molecular weight of 423.91 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1R,2Z,4S)-2-(2-aminoethylidene)-4-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 174305322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).