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

C26H22F4N8O2 — CID 170052481

IUPAC7-(4-aminoquinazolin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
SMILESC[C@@H](CCCn1cnc2cc(-c3nc(N)c4ccccc4n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C26H22F4N8O2/c1-13(34-20-11-33-37-24(39)21(20)26(28,29)30)5-4-8-38-12-32-19-10-15(17(27)9-16(19)25(38)40)23-35-18-7-3-2-6-14(18)22(31)36-23/h2-3,6-7,9-13H,4-5,8H2,1H3,(H2,31,35,36)(H2,34,37,39)/t13-/m0/s1
InChIKeyNNMVBAQREARKCY-ZDUSSCGKSA-N
MW554.51 g/mol
LogP4.11
Rot. Bonds7

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

7-(4-aminoquinazolin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one (PubChem CID 170052481) has the molecular formula C26H22F4N8O2 and a molecular weight of 554.51 g/mol. Its IUPAC name is 7-(4-aminoquinazolin-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-aminoquinazolin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
PubChem CID170052481
Molecular FormulaC26H22F4N8O2
Molecular Weight554.51 g/mol
Exact Mass554.18
IUPAC Name7-(4-aminoquinazolin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
SMILESC[C@@H](CCCn1cnc2cc(-c3nc(N)c4ccccc4n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C26H22F4N8O2/c1-13(34-20-11-33-37-24(39)21(20)26(28,29)30)5-4-8-38-12-32-19-10-15(17(27)9-16(19)25(38)40)23-35-18-7-3-2-6-14(18)22(31)36-23/h2-3,6-7,9-13H,4-5,8H2,1H3,(H2,31,35,36)(H2,34,37,39)/t13-/m0/s1
InChIKeyNNMVBAQREARKCY-ZDUSSCGKSA-N
XLogP4.11
TPSA144.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-(4-aminoquinazolin-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

6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 170337041
6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 176687753
7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one
CID 169118285
3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoro-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one
CID 169118168
CID 169118747
CID 169118747
7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one
CID 169118748
7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 169119004
3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one
CID 170052739
7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
CID 176649727
6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 170337004
6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile
CID 169119105
6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one
CID 170048110

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminoquinazolin-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-aminoquinazolin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one (CID 170052481) is 7-(4-aminoquinazolin-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-aminoquinazolin-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-aminoquinazolin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one is C[C@@H](CCCn1cnc2cc(-c3nc(N)c4ccccc4n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 7-(4-aminoquinazolin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one?
The InChIKey is NNMVBAQREARKCY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H22F4N8O2/c1-13(34-20-11-33-37-24(39)21(20)26(28,29)30)5-4-8-38-12-32-19-10-15(17(27)9-16(19)25(38)40)23-35-18-7-3-2-6-14(18)22(31)36-23/h2-3,6-7,9-13H,4-5,8H2,1H3,(H2,31,35,36)(H2,34,37,39)/t13-/m0/s1.
What are the key properties of 7-(4-aminoquinazolin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one?
7-(4-aminoquinazolin-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 554.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminoquinazolin-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 170052481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).