4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile

C27H23N9O — CID 155191478

IUPAC4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile
SMILESCCC(Nc1ncnc2ccc(C#N)cc12)c1nc2cccc(-c3cnc(N)nc3)c2c(=O)n1C1CC1
InChIInChI=1S/C27H23N9O/c1-2-20(34-24-19-10-15(11-28)6-9-21(19)32-14-33-24)25-35-22-5-3-4-18(16-12-30-27(29)31-13-16)23(22)26(37)36(25)17-7-8-17/h3-6,9-10,12-14,17,20H,2,7-8H2,1H3,(H2,29,30,31)(H,32,33,34)
InChIKeyADMDPRMBGBWPCW-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.15
Rot. Bonds6

About 4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile

4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile (PubChem CID 155191478) has the molecular formula C27H23N9O and a molecular weight of 489.54 g/mol. Its IUPAC name is 4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile
PubChem CID155191478
Molecular FormulaC27H23N9O
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Name4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile
SMILESCCC(Nc1ncnc2ccc(C#N)cc12)c1nc2cccc(-c3cnc(N)nc3)c2c(=O)n1C1CC1
InChIInChI=1S/C27H23N9O/c1-2-20(34-24-19-10-15(11-28)6-9-21(19)32-14-33-24)25-35-22-5-3-4-18(16-12-30-27(29)31-13-16)23(22)26(37)36(25)17-7-8-17/h3-6,9-10,12-14,17,20H,2,7-8H2,1H3,(H2,29,30,31)(H,32,33,34)
InChIKeyADMDPRMBGBWPCW-UHFFFAOYSA-N
XLogP4.15
TPSA148.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile (CID 155191478) is 4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile is CCC(Nc1ncnc2ccc(C#N)cc12)c1nc2cccc(-c3cnc(N)nc3)c2c(=O)n1C1CC1.
What is the InChIKey of 4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile?
The InChIKey is ADMDPRMBGBWPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N9O/c1-2-20(34-24-19-10-15(11-28)6-9-21(19)32-14-33-24)25-35-22-5-3-4-18(16-12-30-27(29)31-13-16)23(22)26(37)36(25)17-7-8-17/h3-6,9-10,12-14,17,20H,2,7-8H2,1H3,(H2,29,30,31)(H,32,33,34).
What are the key properties of 4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile?
4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile has a molecular weight of 489.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile is sourced from PubChem (CID 155191478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).