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

C20H18ClN5O — CID 118953919

IUPAC6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESCc1cccn1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
InChIInChI=1S/C20H18ClN5O/c1-12-4-3-9-26(12)18-7-8-22-20(25-18)23-13(2)16-11-14-10-15(21)5-6-17(14)24-19(16)27/h3-11,13H,1-2H3,(H,24,27)(H,22,23,25)/t13-/m0/s1
InChIKeyPGMTZTOWMIVRIA-ZDUSSCGKSA-N
MW379.85 g/mol
LogP4.24
Rot. Bonds4

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

6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (PubChem CID 118953919) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
PubChem CID118953919
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESCc1cccn1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
InChIInChI=1S/C20H18ClN5O/c1-12-4-3-9-26(12)18-7-8-22-20(25-18)23-13(2)16-11-14-10-15(21)5-6-17(14)24-19(16)27/h3-11,13H,1-2H3,(H,24,27)(H,22,23,25)/t13-/m0/s1
InChIKeyPGMTZTOWMIVRIA-ZDUSSCGKSA-N
XLogP4.24
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (CID 118953919) is 6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is Cc1cccn1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1.
What is the InChIKey of 6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The InChIKey is PGMTZTOWMIVRIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-12-4-3-9-26(12)18-7-8-22-20(25-18)23-13(2)16-11-14-10-15(21)5-6-17(14)24-19(16)27/h3-11,13H,1-2H3,(H,24,27)(H,22,23,25)/t13-/m0/s1.
What are the key properties of 6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one has a molecular weight of 379.85 g/mol, XLogP of 4.24, 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-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 118953919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).