6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one

C19H17ClN6O — CID 154732821

IUPAC6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one
SMILESCc1[nH]ncc1-c1ccnc(N[C@@H](C)C2=CC3=CC(Cl)C=CC3=NC2=O)n1
InChIInChI=1S/C19H17ClN6O/c1-10(14-8-12-7-13(20)3-4-16(12)24-18(14)27)23-19-21-6-5-17(25-19)15-9-22-26-11(15)2/h3-10,13H,1-2H3,(H,22,26)(H,21,23,25)/t10-,13?/m0/s1
InChIKeyDQDNOQMOJXSOGQ-NKUHCKNESA-N
MW380.84 g/mol
LogP2.99
Rot. Bonds4

About 6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one

6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one (PubChem CID 154732821) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one
PubChem CID154732821
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one
SMILESCc1[nH]ncc1-c1ccnc(N[C@@H](C)C2=CC3=CC(Cl)C=CC3=NC2=O)n1
InChIInChI=1S/C19H17ClN6O/c1-10(14-8-12-7-13(20)3-4-16(12)24-18(14)27)23-19-21-6-5-17(25-19)15-9-22-26-11(15)2/h3-10,13H,1-2H3,(H,22,26)(H,21,23,25)/t10-,13?/m0/s1
InChIKeyDQDNOQMOJXSOGQ-NKUHCKNESA-N
XLogP2.99
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cyclopentyl-[4-(3-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amine
CID 49839966
Cyclohexyl-[4-(3-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amine
CID 49839967
Cyclohexyl-[4-(3-isopropyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amine
CID 49839968
N-(4-(4-(2-(cyclopentylamino)pyrimidin-4-yl)-1H-pyrazol-3-yl)cyclohexyl)acetamide
CID 44591769
3-(2-(Cyclopropylamino)pyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-6-ol
CID 10308171
6-chloro-3-[(1S)-1-({4-[3-(trifluoromethyl)-1H-
CID 145866149
6-chloro-3-[(1S)-1-{[4-(3,5-dimethyl-1H-
CID 145866150
N-isopropyl-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 44591705
1-[4-(5-cyclohexyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 118741386
3-methyl-8-(piperidin-4-ylamino)-5-(1H-pyrazol-5-yl)-1H-1,7-naphthyridin-2-one
CID 122179607
2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 167187669
2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide
CID 167188011

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one (CID 154732821) is 6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one is Cc1[nH]ncc1-c1ccnc(N[C@@H](C)C2=CC3=CC(Cl)C=CC3=NC2=O)n1.
What is the InChIKey of 6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one?
The InChIKey is DQDNOQMOJXSOGQ-NKUHCKNESA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-10(14-8-12-7-13(20)3-4-16(12)24-18(14)27)23-19-21-6-5-17(25-19)15-9-22-26-11(15)2/h3-10,13H,1-2H3,(H,22,26)(H,21,23,25)/t10-,13?/m0/s1.
What are the key properties of 6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one?
6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one has a molecular weight of 380.84 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1S)-1-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-6H-quinolin-2-one is sourced from PubChem (CID 154732821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).