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

C20H19ClN6O — CID 118953998

IUPAC6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESCc1n[nH]c(C)c1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
InChIInChI=1S/C20H19ClN6O/c1-10(15-9-13-8-14(21)4-5-16(13)24-19(15)28)23-20-22-7-6-17(25-20)18-11(2)26-27-12(18)3/h4-10H,1-3H3,(H,24,28)(H,26,27)(H,22,23,25)/t10-/m0/s1
InChIKeyXXHBAQZGFDZZAX-JTQLQIEISA-N
MW394.87 g/mol
LogP4.15
Rot. Bonds4

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

6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (PubChem CID 118953998) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
PubChem CID118953998
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESCc1n[nH]c(C)c1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
InChIInChI=1S/C20H19ClN6O/c1-10(15-9-13-8-14(21)4-5-16(13)24-19(15)28)23-20-22-7-6-17(25-20)18-11(2)26-27-12(18)3/h4-10H,1-3H3,(H,24,28)(H,26,27)(H,22,23,25)/t10-/m0/s1
InChIKeyXXHBAQZGFDZZAX-JTQLQIEISA-N
XLogP4.15
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (CID 118953998) is 6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is Cc1n[nH]c(C)c1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1.
What is the InChIKey of 6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The InChIKey is XXHBAQZGFDZZAX-JTQLQIEISA-N. The full InChI is InChI=1S/C20H19ClN6O/c1-10(15-9-13-8-14(21)4-5-16(13)24-19(15)28)23-20-22-7-6-17(25-20)18-11(2)26-27-12(18)3/h4-10H,1-3H3,(H,24,28)(H,26,27)(H,22,23,25)/t10-/m0/s1.
What are the key properties of 6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one has a molecular weight of 394.87 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 118953998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).