2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one

C18H16ClF2N9O — CID 118575674

IUPAC2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCC(Nc1nc(N)nc(N)c1Cl)c1nc2c(C(F)F)cccc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C18H16ClF2N9O/c1-7(25-15-11(19)14(22)27-18(23)28-15)16-26-12-8(13(20)21)3-2-4-9(12)17(31)30(16)10-5-6-24-29-10/h2-7,13H,1H3,(H,24,29)(H5,22,23,25,27,28)
InChIKeyXFBTYGSEAWNZMZ-UHFFFAOYSA-N
MW447.84 g/mol
LogP2.83
Rot. Bonds5

About 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one

2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118575674) has the molecular formula C18H16ClF2N9O and a molecular weight of 447.84 g/mol. Its IUPAC name is 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118575674
Molecular FormulaC18H16ClF2N9O
Molecular Weight447.84 g/mol
Exact Mass447.11
IUPAC Name2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCC(Nc1nc(N)nc(N)c1Cl)c1nc2c(C(F)F)cccc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C18H16ClF2N9O/c1-7(25-15-11(19)14(22)27-18(23)28-15)16-26-12-8(13(20)21)3-2-4-9(12)17(31)30(16)10-5-6-24-29-10/h2-7,13H,1H3,(H,24,29)(H5,22,23,25,27,28)
InChIKeyXFBTYGSEAWNZMZ-UHFFFAOYSA-N
XLogP2.83
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576214
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-amino-5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576071
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-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575768
2-amino-4-[[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118575420
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-[6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575605
2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one
CID 118575783
2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile
CID 118576316
2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575608
2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118575462

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118575674) is 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one is CC(Nc1nc(N)nc(N)c1Cl)c1nc2c(C(F)F)cccc2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is XFBTYGSEAWNZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N9O/c1-7(25-15-11(19)14(22)27-18(23)28-15)16-26-12-8(13(20)21)3-2-4-9(12)17(31)30(16)10-5-6-24-29-10/h2-7,13H,1H3,(H,24,29)(H5,22,23,25,27,28).
What are the key properties of 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one?
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 447.84 g/mol, XLogP of 2.83, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118575674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).