5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

C47H42Cl2F4N8O4 — CID 174189570

IUPAC5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncncc2C(C)N2C=C(Cl)Oc3c(F)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(Cl)c4c3C2=NCN4)cc1
InChIInChI=1S/C47H42Cl2F4N8O4/c1-26-18-36(60(21-29-8-14-32(63-4)15-9-29)22-30-10-16-33(64-5)17-11-30)59-42(39(26)47(51,52)53)37-40(49)43-38-44(41(37)50)65-35(48)23-61(46(38)58-25-56-43)27(2)34-20-54-24-57-45(34)55-19-28-6-12-31(62-3)13-7-28/h6-18,20,23-24,27,56H,19,21-22,25H2,1-5H3,(H,54,55,57)
InChIKeySWFWGKHISYVFPO-UHFFFAOYSA-N
MW929.80 g/mol
LogP11.13
Rot. Bonds14

About 5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 174189570) has the molecular formula C47H42Cl2F4N8O4 and a molecular weight of 929.80 g/mol. Its IUPAC name is 5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
PubChem CID174189570
Molecular FormulaC47H42Cl2F4N8O4
Molecular Weight929.80 g/mol
Exact Mass928.26
IUPAC Name5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncncc2C(C)N2C=C(Cl)Oc3c(F)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(Cl)c4c3C2=NCN4)cc1
InChIInChI=1S/C47H42Cl2F4N8O4/c1-26-18-36(60(21-29-8-14-32(63-4)15-9-29)22-30-10-16-33(64-5)17-11-30)59-42(39(26)47(51,52)53)37-40(49)43-38-44(41(37)50)65-35(48)23-61(46(38)58-25-56-43)27(2)34-20-54-24-57-45(34)55-19-28-6-12-31(62-3)13-7-28/h6-18,20,23-24,27,56H,19,21-22,25H2,1-5H3,(H,54,55,57)
InChIKeySWFWGKHISYVFPO-UHFFFAOYSA-N
XLogP11.13
TPSA118.49 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.80
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (CID 174189570) is 5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is COc1ccc(CNc2ncncc2C(C)N2C=C(Cl)Oc3c(F)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(Cl)c4c3C2=NCN4)cc1.
What is the InChIKey of 5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
The InChIKey is SWFWGKHISYVFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42Cl2F4N8O4/c1-26-18-36(60(21-29-8-14-32(63-4)15-9-29)22-30-10-16-33(64-5)17-11-30)59-42(39(26)47(51,52)53)37-40(49)43-38-44(41(37)50)65-35(48)23-61(46(38)58-25-56-43)27(2)34-20-54-24-57-45(34)55-19-28-6-12-31(62-3)13-7-28/h6-18,20,23-24,27,56H,19,21-22,25H2,1-5H3,(H,54,55,57).
What are the key properties of 5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine has a molecular weight of 929.80 g/mol, XLogP of 11.13, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 174189570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).