7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one

C25H21F7N8O2 — CID 169118384

IUPAC7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one
SMILESNc1nc(-c2cc3ncn(CCC[C@@H](Nc4cn[nH]c(=O)c4C(F)(F)F)C4CC4)c(=O)c3cc2F)cnc1C(F)(F)F
InChIInChI=1S/C25H21F7N8O2/c26-14-6-13-16(7-12(14)17-8-34-20(21(33)38-17)25(30,31)32)35-10-40(23(13)42)5-1-2-15(11-3-4-11)37-18-9-36-39-22(41)19(18)24(27,28)29/h6-11,15H,1-5H2,(H2,33,38)(H2,37,39,41)/t15-/m1/s1
InChIKeyZOBZIDUKPCHGCD-OAHLLOKOSA-N
MW598.48 g/mol
LogP4.37
Rot. Bonds8

About 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one

7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one (PubChem CID 169118384) has the molecular formula C25H21F7N8O2 and a molecular weight of 598.48 g/mol. Its IUPAC name is 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one
PubChem CID169118384
Molecular FormulaC25H21F7N8O2
Molecular Weight598.48 g/mol
Exact Mass598.17
IUPAC Name7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one
SMILESNc1nc(-c2cc3ncn(CCC[C@@H](Nc4cn[nH]c(=O)c4C(F)(F)F)C4CC4)c(=O)c3cc2F)cnc1C(F)(F)F
InChIInChI=1S/C25H21F7N8O2/c26-14-6-13-16(7-12(14)17-8-34-20(21(33)38-17)25(30,31)32)35-10-40(23(13)42)5-1-2-15(11-3-4-11)37-18-9-36-39-22(41)19(18)24(27,28)29/h6-11,15H,1-5H2,(H2,33,38)(H2,37,39,41)/t15-/m1/s1
InChIKeyZOBZIDUKPCHGCD-OAHLLOKOSA-N
XLogP4.37
TPSA144.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.48
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 86271016
US9896452, Ex. A273
CID 117728242
[4-methyl-2-(triazol-2-yl)phenyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 90404497
3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-(trifluoromethyl)-1H-quinolin-4-one
CID 172438627
3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
CID 57461490
3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
CID 57461494
4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
CID 67417291
N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide
CID 67417625
N-(5-amino-2-pyridinyl)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)propanamide
CID 67490342
[4-Methyl-2-(triazol-2-yl)phenyl]-[2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 90405051
6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide
CID 90953996
[4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 117630292

Frequently Asked Questions

What is the IUPAC name of 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one (CID 169118384) is 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one is Nc1nc(-c2cc3ncn(CCC[C@@H](Nc4cn[nH]c(=O)c4C(F)(F)F)C4CC4)c(=O)c3cc2F)cnc1C(F)(F)F.
What is the InChIKey of 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one?
The InChIKey is ZOBZIDUKPCHGCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H21F7N8O2/c26-14-6-13-16(7-12(14)17-8-34-20(21(33)38-17)25(30,31)32)35-10-40(23(13)42)5-1-2-15(11-3-4-11)37-18-9-36-39-22(41)19(18)24(27,28)29/h6-11,15H,1-5H2,(H2,33,38)(H2,37,39,41)/t15-/m1/s1.
What are the key properties of 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one?
7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one has a molecular weight of 598.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 169118384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).