2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C23H15F7N8O — CID 90236875

IUPAC2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1NCCc1nc2cccc(F)c2c(=O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H15F7N8O/c24-14-2-1-3-15-17(14)20(39)38(12-7-10(22(25,26)27)6-11(8-12)23(28,29)30)16(35-15)4-5-34-19-13(9-31)18(32)36-21(33)37-19/h1-3,6-8H,4-5H2,(H5,32,33,34,36,37)
InChIKeyABIXTWHGXFAQHB-UHFFFAOYSA-N
MW552.41 g/mol
LogP4.04
Rot. Bonds5

About 2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90236875) has the molecular formula C23H15F7N8O and a molecular weight of 552.41 g/mol. Its IUPAC name is 2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID90236875
Molecular FormulaC23H15F7N8O
Molecular Weight552.41 g/mol
Exact Mass552.13
IUPAC Name2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1NCCc1nc2cccc(F)c2c(=O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H15F7N8O/c24-14-2-1-3-15-17(14)20(39)38(12-7-10(22(25,26)27)6-11(8-12)23(28,29)30)16(35-15)4-5-34-19-13(9-31)18(32)36-21(33)37-19/h1-3,6-8H,4-5H2,(H5,32,33,34,36,37)
InChIKeyABIXTWHGXFAQHB-UHFFFAOYSA-N
XLogP4.04
TPSA148.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.41
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-diamino-6-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235683
2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
CID 90237046
2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90236900
2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237113
2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90238006
2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237627
2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237296
2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
CID 90254073
2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
CID 90237391
2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 90237483
2-(3-aminopropyl)-5-fluoro-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 90236609
2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
CID 90236397

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90236875) is 2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1NCCc1nc2cccc(F)c2c(=O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is ABIXTWHGXFAQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7N8O/c24-14-2-1-3-15-17(14)20(39)38(12-7-10(22(25,26)27)6-11(8-12)23(28,29)30)16(35-15)4-5-34-19-13(9-31)18(32)36-21(33)37-19/h1-3,6-8H,4-5H2,(H5,32,33,34,36,37).
What are the key properties of 2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 552.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90236875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).