2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile

C22H15F2N9O — CID 90234767

IUPAC2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(C#N)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H15F2N9O/c1-10(29-19-16(9-26)18(27)31-22(28)32-19)20-30-17-11(8-25)3-2-4-15(17)21(34)33(20)14-6-12(23)5-13(24)7-14/h2-7,10H,1H3,(H5,27,28,29,31,32)/t10-/m0/s1
InChIKeyUBTRZKPGVZJIHH-JTQLQIEISA-N
MW459.42 g/mol
LogP2.53
Rot. Bonds4

About 2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile

2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile (PubChem CID 90234767) has the molecular formula C22H15F2N9O and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile
PubChem CID90234767
Molecular FormulaC22H15F2N9O
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(C#N)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H15F2N9O/c1-10(29-19-16(9-26)18(27)31-22(28)32-19)20-30-17-11(8-25)3-2-4-15(17)21(34)33(20)14-6-12(23)5-13(24)7-14/h2-7,10H,1H3,(H5,27,28,29,31,32)/t10-/m0/s1
InChIKeyUBTRZKPGVZJIHH-JTQLQIEISA-N
XLogP2.53
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-Diamino-6-{[(1s)-1-(5-Chloro-4-Oxo-3-Phenyl-3,4-Dihydroquinazolin-2-Yl)ethyl]amino}pyrimidine-5-Carbonitrile
CID 76286865
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71657825
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285654
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285656
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76287902
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235496
2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 118493511
2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 118630968
2-amino-4-chloro-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118677852
PI3K|A-IN-8
CID 129262522
2-amino-4-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 129262531

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile?
The IUPAC name of 2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile (CID 90234767) is 2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile?
The canonical SMILES for 2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(C#N)cccc2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile?
The InChIKey is UBTRZKPGVZJIHH-JTQLQIEISA-N. The full InChI is InChI=1S/C22H15F2N9O/c1-10(29-19-16(9-26)18(27)31-22(28)32-19)20-30-17-11(8-25)3-2-4-15(17)21(34)33(20)14-6-12(23)5-13(24)7-14/h2-7,10H,1H3,(H5,27,28,29,31,32)/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile?
2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile has a molecular weight of 459.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile is sourced from PubChem (CID 90234767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).