2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile

C17H13ClFN5O2 — CID 146221929

IUPAC2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
SMILESCOc1nc(N[C@@H](C)c2cc3cc(F)cc(Cl)c3[nH]c2=O)ncc1C#N
InChIInChI=1S/C17H13ClFN5O2/c1-8(22-17-21-7-10(6-20)16(24-17)26-2)12-4-9-3-11(19)5-13(18)14(9)23-15(12)25/h3-5,7-8H,1-2H3,(H,23,25)(H,21,22,24)/t8-/m0/s1
InChIKeyXXDNSYNZXCLBQM-QMMMGPOBSA-N
MW373.78 g/mol
LogP3.16
Rot. Bonds4

About 2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile

2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile (PubChem CID 146221929) has the molecular formula C17H13ClFN5O2 and a molecular weight of 373.78 g/mol. Its IUPAC name is 2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
PubChem CID146221929
Molecular FormulaC17H13ClFN5O2
Molecular Weight373.78 g/mol
Exact Mass373.07
IUPAC Name2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
SMILESCOc1nc(N[C@@H](C)c2cc3cc(F)cc(Cl)c3[nH]c2=O)ncc1C#N
InChIInChI=1S/C17H13ClFN5O2/c1-8(22-17-21-7-10(6-20)16(24-17)26-2)12-4-9-3-11(19)5-13(18)14(9)23-15(12)25/h3-5,7-8H,1-2H3,(H,23,25)(H,21,22,24)/t8-/m0/s1
InChIKeyXXDNSYNZXCLBQM-QMMMGPOBSA-N
XLogP3.16
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile (CID 146221929) is 2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile is COc1nc(N[C@@H](C)c2cc3cc(F)cc(Cl)c3[nH]c2=O)ncc1C#N.
What is the InChIKey of 2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile?
The InChIKey is XXDNSYNZXCLBQM-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H13ClFN5O2/c1-8(22-17-21-7-10(6-20)16(24-17)26-2)12-4-9-3-11(19)5-13(18)14(9)23-15(12)25/h3-5,7-8H,1-2H3,(H,23,25)(H,21,22,24)/t8-/m0/s1.
What are the key properties of 2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile?
2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile has a molecular weight of 373.78 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 146221929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).