2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile

C20H17N11O — CID 118576316

IUPAC2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile
SMILESCCC(Nc1nc(N)nc(N)c1C#N)c1nc2c(C#N)cccc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C20H17N11O/c1-2-13(26-17-12(9-22)16(23)28-20(24)29-17)18-27-15-10(8-21)4-3-5-11(15)19(32)31(18)14-6-7-25-30-14/h3-7,13H,2H2,1H3,(H,25,30)(H5,23,24,26,28,29)
InChIKeyCTSLMFLANJLNMJ-UHFFFAOYSA-N
MW427.43 g/mol
LogP1.37
Rot. Bonds5

About 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile

2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile (PubChem CID 118576316) has the molecular formula C20H17N11O and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile.

Molecular Properties

Compound Name2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile
PubChem CID118576316
Molecular FormulaC20H17N11O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile
SMILESCCC(Nc1nc(N)nc(N)c1C#N)c1nc2c(C#N)cccc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C20H17N11O/c1-2-13(26-17-12(9-22)16(23)28-20(24)29-17)18-27-15-10(8-21)4-3-5-11(15)19(32)31(18)14-6-7-25-30-14/h3-7,13H,2H2,1H3,(H,25,30)(H5,23,24,26,28,29)
InChIKeyCTSLMFLANJLNMJ-UHFFFAOYSA-N
XLogP1.37
TPSA201.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 118575899
2,4-diamino-6-[[(1S)-1-[5-bromo-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 118575874
2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235023
2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118575462
2,4-diamino-6-[1-[6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575605
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-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575781
2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575491
2,4-diamino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 86762888
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575674
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-[1-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235408

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile?
The IUPAC name of 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile (CID 118576316) is 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile.
What is the SMILES notation for 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile?
The canonical SMILES for 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile is CCC(Nc1nc(N)nc(N)c1C#N)c1nc2c(C#N)cccc2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile?
The InChIKey is CTSLMFLANJLNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N11O/c1-2-13(26-17-12(9-22)16(23)28-20(24)29-17)18-27-15-10(8-21)4-3-5-11(15)19(32)31(18)14-6-7-25-30-14/h3-7,13H,2H2,1H3,(H,25,30)(H5,23,24,26,28,29).
What are the key properties of 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile?
2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile has a molecular weight of 427.43 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile is sourced from PubChem (CID 118576316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).