2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile

C23H17ClF2N8O — CID 135244698

IUPAC2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@@H]1c2c(F)cc(F)cc2-n2c(nc3cccc(Cl)c3c2=O)[C@H]1Nc1nc(N)nc(N)c1C#N
InChIInChI=1S/C23H17ClF2N8O/c1-2-10-16-13(26)6-9(25)7-15(16)34-21(30-14-5-3-4-12(24)17(14)22(34)35)18(10)31-20-11(8-27)19(28)32-23(29)33-20/h3-7,10,18H,2H2,1H3,(H5,28,29,31,32,33)/t10-,18+/m1/s1
InChIKeyAETOSYUWQNPYFR-MGNBDDOMSA-N
MW494.89 g/mol
LogP3.80
Rot. Bonds3

About 2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 135244698) has the molecular formula C23H17ClF2N8O and a molecular weight of 494.89 g/mol. Its IUPAC name is 2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile
PubChem CID135244698
Molecular FormulaC23H17ClF2N8O
Molecular Weight494.89 g/mol
Exact Mass494.12
IUPAC Name2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@@H]1c2c(F)cc(F)cc2-n2c(nc3cccc(Cl)c3c2=O)[C@H]1Nc1nc(N)nc(N)c1C#N
InChIInChI=1S/C23H17ClF2N8O/c1-2-10-16-13(26)6-9(25)7-15(16)34-21(30-14-5-3-4-12(24)17(14)22(34)35)18(10)31-20-11(8-27)19(28)32-23(29)33-20/h3-7,10,18H,2H2,1H3,(H5,28,29,31,32,33)/t10-,18+/m1/s1
InChIKeyAETOSYUWQNPYFR-MGNBDDOMSA-N
XLogP3.80
TPSA148.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.89
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile (CID 135244698) is 2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile is CC[C@@H]1c2c(F)cc(F)cc2-n2c(nc3cccc(Cl)c3c2=O)[C@H]1Nc1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is AETOSYUWQNPYFR-MGNBDDOMSA-N. The full InChI is InChI=1S/C23H17ClF2N8O/c1-2-10-16-13(26)6-9(25)7-15(16)34-21(30-14-5-3-4-12(24)17(14)22(34)35)18(10)31-20-11(8-27)19(28)32-23(29)33-20/h3-7,10,18H,2H2,1H3,(H5,28,29,31,32,33)/t10-,18+/m1/s1.
What are the key properties of 2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 494.89 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(5R,6S)-11-chloro-5-ethyl-2,4-difluoro-12-oxo-5,6-dihydroquinolino[2,1-b]quinazolin-6-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 135244698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).