4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

C31H36F5N7O2 — CID 175637381

IUPAC4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1nc(N)cc(-c2c(F)cc3c(N4CC5CC[C@@](C)(C4)N5)nc(OCC4(CN5CCOCC5)CC4)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C31H36F5N7O2/c1-17-24(31(34,35)36)19(12-22(37)38-17)23-21(32)11-20-26(25(23)33)39-28(40-27(20)43-13-18-3-4-29(2,14-43)41-18)45-16-30(5-6-30)15-42-7-9-44-10-8-42/h11-12,18,41H,3-10,13-16H2,1-2H3,(H2,37,38)/t18?,29-/m0/s1
InChIKeyDFJFNNMUIYYCJA-MPRLKSRNSA-N
MW633.67 g/mol
LogP4.70
Rot. Bonds7

About 4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 175637381) has the molecular formula C31H36F5N7O2 and a molecular weight of 633.67 g/mol. Its IUPAC name is 4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID175637381
Molecular FormulaC31H36F5N7O2
Molecular Weight633.67 g/mol
Exact Mass633.29
IUPAC Name4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1nc(N)cc(-c2c(F)cc3c(N4CC5CC[C@@](C)(C4)N5)nc(OCC4(CN5CCOCC5)CC4)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C31H36F5N7O2/c1-17-24(31(34,35)36)19(12-22(37)38-17)23-21(32)11-20-26(25(23)33)39-28(40-27(20)43-13-18-3-4-29(2,14-43)41-18)45-16-30(5-6-30)15-42-7-9-44-10-8-42/h11-12,18,41H,3-10,13-16H2,1-2H3,(H2,37,38)/t18?,29-/m0/s1
InChIKeyDFJFNNMUIYYCJA-MPRLKSRNSA-N
XLogP4.70
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.67
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline
CID 171769786
6-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 177250507
2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione
CID 175636796
6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 170561515
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 164903872
8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
CID 174026293
8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
CID 175638548
8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
CID 171769917
4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
CID 171769939
4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 171769932
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol
CID 174184774
6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166076002

Frequently Asked Questions

What is the IUPAC name of 4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 175637381) is 4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1nc(N)cc(-c2c(F)cc3c(N4CC5CC[C@@](C)(C4)N5)nc(OCC4(CN5CCOCC5)CC4)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DFJFNNMUIYYCJA-MPRLKSRNSA-N. The full InChI is InChI=1S/C31H36F5N7O2/c1-17-24(31(34,35)36)19(12-22(37)38-17)23-21(32)11-20-26(25(23)33)39-28(40-27(20)43-13-18-3-4-29(2,14-43)41-18)45-16-30(5-6-30)15-42-7-9-44-10-8-42/h11-12,18,41H,3-10,13-16H2,1-2H3,(H2,37,38)/t18?,29-/m0/s1.
What are the key properties of 4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?
4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 633.67 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 175637381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).