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

C17H15ClFN9O — CID 118576214

IUPAC2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCC(Nc1nc(N)nc(N)c1Cl)c1nc2cccc(F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C17H15ClFN9O/c1-7(23-14-12(18)13(20)25-17(21)26-14)15-24-9-4-2-3-8(19)11(9)16(29)28(15)10-5-6-22-27-10/h2-7H,1H3,(H,22,27)(H5,20,21,23,25,26)
InChIKeyBJUKZWFZIWUDAU-UHFFFAOYSA-N
MW415.82 g/mol
LogP2.03
Rot. Bonds4

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

2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118576214) has the molecular formula C17H15ClFN9O and a molecular weight of 415.82 g/mol. Its IUPAC name is 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118576214
Molecular FormulaC17H15ClFN9O
Molecular Weight415.82 g/mol
Exact Mass415.11
IUPAC Name2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCC(Nc1nc(N)nc(N)c1Cl)c1nc2cccc(F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C17H15ClFN9O/c1-7(23-14-12(18)13(20)25-17(21)26-14)15-24-9-4-2-3-8(19)11(9)16(29)28(15)10-5-6-22-27-10/h2-7H,1H3,(H,22,27)(H5,20,21,23,25,26)
InChIKeyBJUKZWFZIWUDAU-UHFFFAOYSA-N
XLogP2.03
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 52.03
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]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575674
2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one
CID 118575783
3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
CID 118575288
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-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575768
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
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
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
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
2,4-diamino-6-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235683

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118576214) is 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-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]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is CC(Nc1nc(N)nc(N)c1Cl)c1nc2cccc(F)c2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is BJUKZWFZIWUDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN9O/c1-7(23-14-12(18)13(20)25-17(21)26-14)15-24-9-4-2-3-8(19)11(9)16(29)28(15)10-5-6-22-27-10/h2-7H,1H3,(H,22,27)(H5,20,21,23,25,26).
What are the key properties of 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 415.82 g/mol, XLogP of 2.03, 4 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]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118576214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).