1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone

C26H29F3N6O2 — CID 170317405

IUPAC1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone
SMILESCNc1cc2c(NC(C)c3cc(N)cc(C(F)F)c3F)nc(C)nc2cc1C(=O)N1CC2COCC2C1
InChIInChI=1S/C26H29F3N6O2/c1-12(17-4-16(30)5-20(23(17)27)24(28)29)32-25-18-6-21(31-3)19(7-22(18)33-13(2)34-25)26(36)35-8-14-10-37-11-15(14)9-35/h4-7,12,14-15,24,31H,8-11,30H2,1-3H3,(H,32,33,34)
InChIKeySUKAQSWDMZWABS-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.53
Rot. Bonds6

About 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone

1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone (PubChem CID 170317405) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone.

Molecular Properties

Compound Name1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone
PubChem CID170317405
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone
SMILESCNc1cc2c(NC(C)c3cc(N)cc(C(F)F)c3F)nc(C)nc2cc1C(=O)N1CC2COCC2C1
InChIInChI=1S/C26H29F3N6O2/c1-12(17-4-16(30)5-20(23(17)27)24(28)29)32-25-18-6-21(31-3)19(7-22(18)33-13(2)34-25)26(36)35-8-14-10-37-11-15(14)9-35/h4-7,12,14-15,24,31H,8-11,30H2,1-3H3,(H,32,33,34)
InChIKeySUKAQSWDMZWABS-UHFFFAOYSA-N
XLogP4.53
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone with MolForge

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Related Compounds

[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550475
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone
CID 164550409
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550390
[(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-[(3R)-oxolan-3-yl]methanone
CID 171343069
[4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 170939375
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one
CID 175390929
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone
CID 164550500
[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
CID 167197462
[4-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
CID 167197373
4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid
CID 160544000
7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 169087340

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone?
The IUPAC name of 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone (CID 170317405) is 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone.
What is the SMILES notation for 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone?
The canonical SMILES for 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone is CNc1cc2c(NC(C)c3cc(N)cc(C(F)F)c3F)nc(C)nc2cc1C(=O)N1CC2COCC2C1.
What is the InChIKey of 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone?
The InChIKey is SUKAQSWDMZWABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-12(17-4-16(30)5-20(23(17)27)24(28)29)32-25-18-6-21(31-3)19(7-22(18)33-13(2)34-25)26(36)35-8-14-10-37-11-15(14)9-35/h4-7,12,14-15,24,31H,8-11,30H2,1-3H3,(H,32,33,34).
What are the key properties of 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone?
1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone has a molecular weight of 514.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone is sourced from PubChem (CID 170317405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).