2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile

C22H18F2N8O — CID 90237299

IUPAC2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile
SMILESCCCN(c1nc(N)nc(N)c1C#N)c1nc2ccccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H18F2N8O/c1-2-7-31(19-16(11-25)18(26)29-21(27)30-19)22-28-17-6-4-3-5-15(17)20(33)32(22)14-9-12(23)8-13(24)10-14/h3-6,8-10H,2,7H2,1H3,(H4,26,27,29,30)
InChIKeyKGKLCJTVBKAKQA-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.04
Rot. Bonds5

About 2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile (PubChem CID 90237299) has the molecular formula C22H18F2N8O and a molecular weight of 448.44 g/mol. Its IUPAC name is 2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile
PubChem CID90237299
Molecular FormulaC22H18F2N8O
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile
SMILESCCCN(c1nc(N)nc(N)c1C#N)c1nc2ccccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H18F2N8O/c1-2-7-31(19-16(11-25)18(26)29-21(27)30-19)22-28-17-6-4-3-5-15(17)20(33)32(22)14-9-12(23)8-13(24)10-14/h3-6,8-10H,2,7H2,1H3,(H4,26,27,29,30)
InChIKeyKGKLCJTVBKAKQA-UHFFFAOYSA-N
XLogP3.04
TPSA139.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile (CID 90237299) is 2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile is CCCN(c1nc(N)nc(N)c1C#N)c1nc2ccccc2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile?
The InChIKey is KGKLCJTVBKAKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N8O/c1-2-7-31(19-16(11-25)18(26)29-21(27)30-19)22-28-17-6-4-3-5-15(17)20(33)32(22)14-9-12(23)8-13(24)10-14/h3-6,8-10H,2,7H2,1H3,(H4,26,27,29,30).
What are the key properties of 2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile has a molecular weight of 448.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90237299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).