7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one

C23H22F4N8O2 — CID 169118246

IUPAC7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
SMILESCc1cnc(-c2cc3ncn(CCC[C@H](C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1N
InChIInChI=1S/C23H22F4N8O2/c1-11-8-29-20(33-19(11)28)13-7-16-14(6-15(13)24)22(37)35(10-30-16)5-3-4-12(2)32-17-9-31-34-21(36)18(17)23(25,26)27/h6-10,12H,3-5H2,1-2H3,(H2,28,29,33)(H2,32,34,36)/t12-/m0/s1
InChIKeyHDGJUEZBAYWIIQ-LBPRGKRZSA-N
MW518.48 g/mol
LogP3.27
Rot. Bonds7

About 7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one

7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one (PubChem CID 169118246) has the molecular formula C23H22F4N8O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one.

Molecular Properties

Compound Name7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
PubChem CID169118246
Molecular FormulaC23H22F4N8O2
Molecular Weight518.48 g/mol
Exact Mass518.18
IUPAC Name7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
SMILESCc1cnc(-c2cc3ncn(CCC[C@H](C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1N
InChIInChI=1S/C23H22F4N8O2/c1-11-8-29-20(33-19(11)28)13-7-16-14(6-15(13)24)22(37)35(10-30-16)5-3-4-12(2)32-17-9-31-34-21(36)18(17)23(25,26)27/h6-10,12H,3-5H2,1-2H3,(H2,28,29,33)(H2,32,34,36)/t12-/m0/s1
InChIKeyHDGJUEZBAYWIIQ-LBPRGKRZSA-N
XLogP3.27
TPSA144.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one with MolForge

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Related Compounds

2,3-Dimethyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyrimidin-5-yl-butyl)-amide
CID 13557499
3-[[4-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 168279923
3-[[4-[(4-fluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 168280563
3-[[4-[(4-fluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
CID 168282362
3-[[4-[(4-fluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-piperidin-3-yl]benzamide
CID 168285349
3-[[4-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-piperidin-3-yl]benzamide
CID 168290675
3-[[4-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
CID 168296719
N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2,4-bis(methylamino)pyrimidine-5-carboxamide
CID 44454651
N-(2-Methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl)pyrimidine-5-carboxamide
CID 44560546
2-[(3-Aminophenyl)methylamino]-6-(2,6-difluorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 49865466
2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
CID 90655283
N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 90655285

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one?
The IUPAC name of 7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one (CID 169118246) is 7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one.
What is the SMILES notation for 7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one?
The canonical SMILES for 7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one is Cc1cnc(-c2cc3ncn(CCC[C@H](C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1N.
What is the InChIKey of 7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one?
The InChIKey is HDGJUEZBAYWIIQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22F4N8O2/c1-11-8-29-20(33-19(11)28)13-7-16-14(6-15(13)24)22(37)35(10-30-16)5-3-4-12(2)32-17-9-31-34-21(36)18(17)23(25,26)27/h6-10,12H,3-5H2,1-2H3,(H2,28,29,33)(H2,32,34,36)/t12-/m0/s1.
What are the key properties of 7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one?
7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one has a molecular weight of 518.48 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one is sourced from PubChem (CID 169118246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).