3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide

C24H22FN9O2 — CID 118677682

IUPAC3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(CCC(N)=O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H22FN9O2/c1-12(30-21-15(11-26)20(28)32-24(29)33-21)22-31-19-16(25)9-7-13(8-10-17(27)35)18(19)23(36)34(22)14-5-3-2-4-6-14/h2-7,9,12H,8,10H2,1H3,(H2,27,35)(H5,28,29,30,32,33)/t12-/m0/s1
InChIKeyXFQHUZWEHWWOGQ-LBPRGKRZSA-N
MW487.50 g/mol
LogP1.94
Rot. Bonds7

About 3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide

3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide (PubChem CID 118677682) has the molecular formula C24H22FN9O2 and a molecular weight of 487.50 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide.

Molecular Properties

Compound Name3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide
PubChem CID118677682
Molecular FormulaC24H22FN9O2
Molecular Weight487.50 g/mol
Exact Mass487.19
IUPAC Name3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(CCC(N)=O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H22FN9O2/c1-12(30-21-15(11-26)20(28)32-24(29)33-21)22-31-19-16(25)9-7-13(8-10-17(27)35)18(19)23(36)34(22)14-5-3-2-4-6-14/h2-7,9,12H,8,10H2,1H3,(H2,27,35)(H5,28,29,30,32,33)/t12-/m0/s1
InChIKeyXFQHUZWEHWWOGQ-LBPRGKRZSA-N
XLogP1.94
TPSA191.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 51.94
H-Bond Donors ≤ 54
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
2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 129262519
PI3K|A-IN-8
CID 129262522

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide?
The IUPAC name of 3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide (CID 118677682) is 3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide.
What is the SMILES notation for 3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide?
The canonical SMILES for 3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(CCC(N)=O)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide?
The InChIKey is XFQHUZWEHWWOGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H22FN9O2/c1-12(30-21-15(11-26)20(28)32-24(29)33-21)22-31-19-16(25)9-7-13(8-10-17(27)35)18(19)23(36)34(22)14-5-3-2-4-6-14/h2-7,9,12H,8,10H2,1H3,(H2,27,35)(H5,28,29,30,32,33)/t12-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide?
3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide has a molecular weight of 487.50 g/mol, XLogP of 1.94, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-phenylquinazolin-5-yl]propanamide is sourced from PubChem (CID 118677682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).