7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine

C22H22F3N3O — CID 169087340

IUPAC7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2cc1C1CC1
InChIInChI=1S/C22H22F3N3O/c1-11(14-5-4-6-15(20(14)23)21(24)25)26-22-17-10-19(29-3)16(13-7-8-13)9-18(17)27-12(2)28-22/h4-6,9-11,13,21H,7-8H2,1-3H3,(H,26,27,28)/t11-/m1/s1
InChIKeyQNOLFUNEOMQXIY-LLVKDONJSA-N
MW401.43 g/mol
LogP6.07
Rot. Bonds6

About 7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine

7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine (PubChem CID 169087340) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine.

Molecular Properties

Compound Name7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
PubChem CID169087340
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2cc1C1CC1
InChIInChI=1S/C22H22F3N3O/c1-11(14-5-4-6-15(20(14)23)21(24)25)26-22-17-10-19(29-3)16(13-7-8-13)9-18(17)27-12(2)28-22/h4-6,9-11,13,21H,7-8H2,1-3H3,(H,26,27,28)/t11-/m1/s1
InChIKeyQNOLFUNEOMQXIY-LLVKDONJSA-N
XLogP6.07
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine with MolForge

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Related Compounds

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-ol
CID 169087318
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-7-(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 175443386
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519
7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine)
CID 175443380
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175275047
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one
CID 175390929
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 164568872
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
CID 164918107
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-[1-[2-(methylamino)ethyl]piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918869
methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
CID 171521520
7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 167376173
(2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 162680250

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine?
The IUPAC name of 7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine (CID 169087340) is 7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine.
What is the SMILES notation for 7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine?
The canonical SMILES for 7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine is COc1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2cc1C1CC1.
What is the InChIKey of 7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine?
The InChIKey is QNOLFUNEOMQXIY-LLVKDONJSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-11(14-5-4-6-15(20(14)23)21(24)25)26-22-17-10-19(29-3)16(13-7-8-13)9-18(17)27-12(2)28-22/h4-6,9-11,13,21H,7-8H2,1-3H3,(H,26,27,28)/t11-/m1/s1.
What are the key properties of 7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine?
7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine has a molecular weight of 401.43 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 169087340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).