(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

C37H34F5IN6O4S — CID 146624960

IUPAC(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(I)c(-c3c(SC(F)(F)F)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(F)nc4c3F)n2)cc1
InChIInChI=1S/C37H34F5IN6O4S/c1-20-15-28(48(18-22-5-9-24(52-3)10-6-22)19-23-7-11-25(53-4)12-8-23)44-33(31(20)43)29-27(54-37(40,41)42)16-26-32(30(29)38)45-35(39)46-34(26)49-14-13-47(36(50)51)17-21(49)2/h5-12,15-16,21H,13-14,17-19H2,1-4H3,(H,50,51)/t21-/m0/s1
InChIKeyJGPBKSVZZQJSRP-NRFANRHFSA-N
MW880.68 g/mol
LogP8.91
Rot. Bonds10

About (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146624960) has the molecular formula C37H34F5IN6O4S and a molecular weight of 880.68 g/mol. Its IUPAC name is (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146624960
Molecular FormulaC37H34F5IN6O4S
Molecular Weight880.68 g/mol
Exact Mass880.13
IUPAC Name(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(I)c(-c3c(SC(F)(F)F)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(F)nc4c3F)n2)cc1
InChIInChI=1S/C37H34F5IN6O4S/c1-20-15-28(48(18-22-5-9-24(52-3)10-6-22)19-23-7-11-25(53-4)12-8-23)44-33(31(20)43)29-27(54-37(40,41)42)16-26-32(30(29)38)45-35(39)46-34(26)49-14-13-47(36(50)51)17-21(49)2/h5-12,15-16,21H,13-14,17-19H2,1-4H3,(H,50,51)/t21-/m0/s1
InChIKeyJGPBKSVZZQJSRP-NRFANRHFSA-N
XLogP8.91
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.68
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 146624960) is (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(I)c(-c3c(SC(F)(F)F)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(F)nc4c3F)n2)cc1.
What is the InChIKey of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is JGPBKSVZZQJSRP-NRFANRHFSA-N. The full InChI is InChI=1S/C37H34F5IN6O4S/c1-20-15-28(48(18-22-5-9-24(52-3)10-6-22)19-23-7-11-25(53-4)12-8-23)44-33(31(20)43)29-27(54-37(40,41)42)16-26-32(30(29)38)45-35(39)46-34(26)49-14-13-47(36(50)51)17-21(49)2/h5-12,15-16,21H,13-14,17-19H2,1-4H3,(H,50,51)/t21-/m0/s1.
What are the key properties of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 880.68 g/mol, XLogP of 8.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146624960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).