tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C41H39Cl2F5N6O4 — CID 171453910

IUPACtert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Cl)c(C(F)(F)F)c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(F)nc4c3F)n2)cc1
InChIInChI=1S/C41H39Cl2F5N6O4/c1-40(2,3)58-39(55)54-24-10-11-25(54)21-53(20-24)37-28-16-29(42)32(34(44)35(28)50-38(45)51-37)36-33(41(46,47)48)30(43)17-31(49-36)52(18-22-6-12-26(56-4)13-7-22)19-23-8-14-27(57-5)15-9-23/h6-9,12-17,24-25H,10-11,18-21H2,1-5H3
InChIKeyPFSAJRHAQVBESA-UHFFFAOYSA-N
MW845.70 g/mol
LogP10.11
Rot. Bonds9

About tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171453910) has the molecular formula C41H39Cl2F5N6O4 and a molecular weight of 845.70 g/mol. Its IUPAC name is tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171453910
Molecular FormulaC41H39Cl2F5N6O4
Molecular Weight845.70 g/mol
Exact Mass844.23
IUPAC Nametert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Cl)c(C(F)(F)F)c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(F)nc4c3F)n2)cc1
InChIInChI=1S/C41H39Cl2F5N6O4/c1-40(2,3)58-39(55)54-24-10-11-25(54)21-53(20-24)37-28-16-29(42)32(34(44)35(28)50-38(45)51-37)36-33(41(46,47)48)30(43)17-31(49-36)52(18-22-6-12-26(56-4)13-7-22)19-23-8-14-27(57-5)15-9-23/h6-9,12-17,24-25H,10-11,18-21H2,1-5H3
InChIKeyPFSAJRHAQVBESA-UHFFFAOYSA-N
XLogP10.11
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.70
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171453966
tert-butyl 3-[6-chloro-7-(4,6-dimethyl-2-pyridinyl)-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174349024
3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174236801
(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146624874
tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 164943311
tert-butyl 3-[6-chloro-2,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 165123781
tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168990850
tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 165123666
8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 174230615
tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167294128
tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
CID 170793416
(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146624972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171453910) is tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Cl)c(C(F)(F)F)c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(F)nc4c3F)n2)cc1.
What is the InChIKey of tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PFSAJRHAQVBESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39Cl2F5N6O4/c1-40(2,3)58-39(55)54-24-10-11-25(54)21-53(20-24)37-28-16-29(42)32(34(44)35(28)50-38(45)51-37)36-33(41(46,47)48)30(43)17-31(49-36)52(18-22-6-12-26(56-4)13-7-22)19-23-8-14-27(57-5)15-9-23/h6-9,12-17,24-25H,10-11,18-21H2,1-5H3.
What are the key properties of tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 845.70 g/mol, XLogP of 10.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171453910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).