2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C21H15ClF2N8O — CID 90234971

IUPAC2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H15ClF2N8O/c1-9(28-18-14(8-25)17(26)30-21(27)31-18)19-29-16-13(3-2-4-15(16)22)20(33)32(19)12-6-10(23)5-11(24)7-12/h2-7,9H,1H3,(H5,26,27,28,30,31)
InChIKeyPYOMPJJJDAIDQO-UHFFFAOYSA-N
MW468.86 g/mol
LogP3.32
Rot. Bonds4

About 2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90234971) has the molecular formula C21H15ClF2N8O and a molecular weight of 468.86 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID90234971
Molecular FormulaC21H15ClF2N8O
Molecular Weight468.86 g/mol
Exact Mass468.10
IUPAC Name2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H15ClF2N8O/c1-9(28-18-14(8-25)17(26)30-21(27)31-18)19-29-16-13(3-2-4-15(16)22)20(33)32(19)12-6-10(23)5-11(24)7-12/h2-7,9H,1H3,(H5,26,27,28,30,31)
InChIKeyPYOMPJJJDAIDQO-UHFFFAOYSA-N
XLogP3.32
TPSA148.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235357
2,4-diamino-6-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234660
2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 137463969
2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235023
4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118677920
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235811
2,4-diamino-6-[[1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90236010
3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571929
2-amino-4-[[(1S)-1-[8-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118575702
2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235637
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-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile
CID 90235118

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90234971) is 2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cccc2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is PYOMPJJJDAIDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N8O/c1-9(28-18-14(8-25)17(26)30-21(27)31-18)19-29-16-13(3-2-4-15(16)22)20(33)32(19)12-6-10(23)5-11(24)7-12/h2-7,9H,1H3,(H5,26,27,28,30,31).
What are the key properties of 2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 468.86 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90234971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).