2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C20H15F4N9O — CID 118575768

IUPAC2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(C(F)F)c1C#N)c1nc2cccc(C(F)F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C20H15F4N9O/c1-8(28-17-10(7-25)14(16(23)24)30-20(26)31-17)18-29-11-4-2-3-9(15(21)22)13(11)19(34)33(18)12-5-6-27-32-12/h2-6,8,15-16H,1H3,(H,27,32)(H3,26,28,30,31)
InChIKeyNLTVAABZMZQRRV-UHFFFAOYSA-N
MW473.39 g/mol
LogP3.40
Rot. Bonds6

About 2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118575768) has the molecular formula C20H15F4N9O and a molecular weight of 473.39 g/mol. Its IUPAC name is 2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID118575768
Molecular FormulaC20H15F4N9O
Molecular Weight473.39 g/mol
Exact Mass473.13
IUPAC Name2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(C(F)F)c1C#N)c1nc2cccc(C(F)F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C20H15F4N9O/c1-8(28-17-10(7-25)14(16(23)24)30-20(26)31-17)18-29-11-4-2-3-9(15(21)22)13(11)19(34)33(18)12-5-6-27-32-12/h2-6,8,15-16H,1H3,(H,27,32)(H3,26,28,30,31)
InChIKeyNLTVAABZMZQRRV-UHFFFAOYSA-N
XLogP3.40
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-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
2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575491
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118575555
2,4-diamino-6-[1-[6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575605
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576214
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-[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-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118576116
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-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[[(1S)-1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235765

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 118575768) is 2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)nc(C(F)F)c1C#N)c1nc2cccc(C(F)F)c2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is NLTVAABZMZQRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N9O/c1-8(28-17-10(7-25)14(16(23)24)30-20(26)31-17)18-29-11-4-2-3-9(15(21)22)13(11)19(34)33(18)12-5-6-27-32-12/h2-6,8,15-16H,1H3,(H,27,32)(H3,26,28,30,31).
What are the key properties of 2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 473.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118575768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).