2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine

C42H35F7N8 — CID 159758847

IUPAC2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine
SMILESFc1ccc(CNc2nc(N3CCC(F)(F)CC3)nc3cc(F)ccc23)cc1.Fc1ccc(CNc2nc(NCc3ccc(F)cc3)c3ccc(F)cc3n2)cc1
InChIInChI=1S/C22H17F3N4.C20H18F4N4/c23-16-5-1-14(2-6-16)12-26-21-19-10-9-18(25)11-20(19)28-22(29-21)27-13-15-3-7-17(24)8-4-15;21-14-3-1-13(2-4-14)12-25-18-16-6-5-15(22)11-17(16)26-19(27-18)28-9-7-20(23,24)8-10-28/h1-11H,12-13H2,(H2,26,27,28,29);1-6,11H,7-10,12H2,(H,25,26,27)
InChIKeyNEPSFTLJWMKTEZ-UHFFFAOYSA-N
MW784.78 g/mol
LogP10.03
Rot. Bonds10

About 2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine

2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine (PubChem CID 159758847) has the molecular formula C42H35F7N8 and a molecular weight of 784.78 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine
PubChem CID159758847
Molecular FormulaC42H35F7N8
Molecular Weight784.78 g/mol
Exact Mass784.29
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine
SMILESFc1ccc(CNc2nc(N3CCC(F)(F)CC3)nc3cc(F)ccc23)cc1.Fc1ccc(CNc2nc(NCc3ccc(F)cc3)c3ccc(F)cc3n2)cc1
InChIInChI=1S/C22H17F3N4.C20H18F4N4/c23-16-5-1-14(2-6-16)12-26-21-19-10-9-18(25)11-20(19)28-22(29-21)27-13-15-3-7-17(24)8-4-15;21-14-3-1-13(2-4-14)12-25-18-16-6-5-15(22)11-17(16)26-19(27-18)28-9-7-20(23,24)8-10-28/h1-11H,12-13H2,(H2,26,27,28,29);1-6,11H,7-10,12H2,(H,25,26,27)
InChIKeyNEPSFTLJWMKTEZ-UHFFFAOYSA-N
XLogP10.03
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.78
LogP ≤ 510.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine with MolForge

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Related Compounds

2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
CID 91963464
6-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]pyridin-3-amine
CID 155021554
4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68943848
2-(4,4-difluoropiperidin-1-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]quinazolin-4-amine
CID 68781325
N-[(4-fluorophenyl)methyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
CID 21004285
2-N-cyclohexyl-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine
CID 91963512
N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 71690843
N-benzyl-2-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 2976210
N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 167810756
N-[[4-(dimethylamino)phenyl]methyl]-2-piperidin-1-ylquinazolin-4-amine
CID 68721936
4-fluoro-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 25024532
ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289765

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine (CID 159758847) is 2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine is Fc1ccc(CNc2nc(N3CCC(F)(F)CC3)nc3cc(F)ccc23)cc1.Fc1ccc(CNc2nc(NCc3ccc(F)cc3)c3ccc(F)cc3n2)cc1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine?
The InChIKey is NEPSFTLJWMKTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4.C20H18F4N4/c23-16-5-1-14(2-6-16)12-26-21-19-10-9-18(25)11-20(19)28-22(29-21)27-13-15-3-7-17(24)8-4-15;21-14-3-1-13(2-4-14)12-25-18-16-6-5-15(22)11-17(16)26-19(27-18)28-9-7-20(23,24)8-10-28/h1-11H,12-13H2,(H2,26,27,28,29);1-6,11H,7-10,12H2,(H,25,26,27).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine?
2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine has a molecular weight of 784.78 g/mol, XLogP of 10.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-7-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine;7-fluoro-2-N,4-N-bis[(4-fluorophenyl)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 159758847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).