tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate

C39H41ClF2N6O4 — CID 165123666

IUPACtert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)nc(-c3c(Cl)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)nc(F)nc4c3F)c2)cc1
InChIInChI=1S/C39H41ClF2N6O4/c1-24-19-27(48(22-25-7-11-28(50-5)12-8-25)23-26-9-13-29(51-6)14-10-26)20-32(43-24)33-31(40)21-30-35(34(33)41)44-37(42)45-36(30)46-15-17-47(18-16-46)38(49)52-39(2,3)4/h7-14,19-21H,15-18,22-23H2,1-6H3
InChIKeyVASZPNHNSFEYKS-UHFFFAOYSA-N
MW731.24 g/mol
LogP8.21
Rot. Bonds9

About tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 165123666) has the molecular formula C39H41ClF2N6O4 and a molecular weight of 731.24 g/mol. Its IUPAC name is tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID165123666
Molecular FormulaC39H41ClF2N6O4
Molecular Weight731.24 g/mol
Exact Mass730.28
IUPAC Nametert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)nc(-c3c(Cl)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)nc(F)nc4c3F)c2)cc1
InChIInChI=1S/C39H41ClF2N6O4/c1-24-19-27(48(22-25-7-11-28(50-5)12-8-25)23-26-9-13-29(51-6)14-10-26)20-32(43-24)33-31(40)21-30-35(34(33)41)44-37(42)45-36(30)46-15-17-47(18-16-46)38(49)52-39(2,3)4/h7-14,19-21H,15-18,22-23H2,1-6H3
InChIKeyVASZPNHNSFEYKS-UHFFFAOYSA-N
XLogP8.21
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.24
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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
tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 158665993
tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(2,3,4-trifluorophenyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 156692623
1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile
CID 172556367
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 (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,6,8-trifluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146652155
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 170041294
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
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)nc(-c3c(Cl)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)nc(F)nc4c3F)c2)cc1.
What is the InChIKey of tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is VASZPNHNSFEYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClF2N6O4/c1-24-19-27(48(22-25-7-11-28(50-5)12-8-25)23-26-9-13-29(51-6)14-10-26)20-32(43-24)33-31(40)21-30-35(34(33)41)44-37(42)45-36(30)46-15-17-47(18-16-46)38(49)52-39(2,3)4/h7-14,19-21H,15-18,22-23H2,1-6H3.
What are the key properties of tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 731.24 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 165123666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).