2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile

C23H16F3N9O — CID 90237046

IUPAC2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1NCCc1nc2cccc(C#N)c2c(=O)n1-c1cc(F)cc(C(F)F)c1
InChIInChI=1S/C23H16F3N9O/c24-13-6-12(19(25)26)7-14(8-13)35-17(32-16-3-1-2-11(9-27)18(16)22(35)36)4-5-31-21-15(10-28)20(29)33-23(30)34-21/h1-3,6-8,19H,4-5H2,(H5,29,30,31,33,34)
InChIKeyKDRAQEICLNNFFI-UHFFFAOYSA-N
MW491.44 g/mol
LogP2.81
Rot. Bonds6

About 2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile

2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile (PubChem CID 90237046) has the molecular formula C23H16F3N9O and a molecular weight of 491.44 g/mol. Its IUPAC name is 2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
PubChem CID90237046
Molecular FormulaC23H16F3N9O
Molecular Weight491.44 g/mol
Exact Mass491.14
IUPAC Name2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1NCCc1nc2cccc(C#N)c2c(=O)n1-c1cc(F)cc(C(F)F)c1
InChIInChI=1S/C23H16F3N9O/c24-13-6-12(19(25)26)7-14(8-13)35-17(32-16-3-1-2-11(9-27)18(16)22(35)36)4-5-31-21-15(10-28)20(29)33-23(30)34-21/h1-3,6-8,19H,4-5H2,(H5,29,30,31,33,34)
InChIKeyKDRAQEICLNNFFI-UHFFFAOYSA-N
XLogP2.81
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237113
2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
CID 90237660
2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90236875
2,4-diamino-6-[1-[3-[3-(difluoromethyl)-5-fluorophenyl]-5-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90234961
2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90238006
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235408
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-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 90237483
2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237296
2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237627
2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
CID 118677698
2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
CID 90237391

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile?
The IUPAC name of 2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile (CID 90237046) is 2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile.
What is the SMILES notation for 2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile?
The canonical SMILES for 2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile is N#Cc1c(N)nc(N)nc1NCCc1nc2cccc(C#N)c2c(=O)n1-c1cc(F)cc(C(F)F)c1.
What is the InChIKey of 2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile?
The InChIKey is KDRAQEICLNNFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N9O/c24-13-6-12(19(25)26)7-14(8-13)35-17(32-16-3-1-2-11(9-27)18(16)22(35)36)4-5-31-21-15(10-28)20(29)33-23(30)34-21/h1-3,6-8,19H,4-5H2,(H5,29,30,31,33,34).
What are the key properties of 2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile?
2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile has a molecular weight of 491.44 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile is sourced from PubChem (CID 90237046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).