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

C47H42Cl2F4N8O4 — CID 165405699

IUPAC5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncncc2[C@@H](C)N2CCOc3c(Cl)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(F)c4nc(Cl)nc2c34)cc1
InChIInChI=1S/C47H42Cl2F4N8O4/c1-26-20-35(60(23-29-8-14-32(63-4)15-9-29)24-30-10-16-33(64-5)17-11-30)57-41(38(26)47(51,52)53)36-39(48)43-37-42(40(36)50)58-46(49)59-45(37)61(18-19-65-43)27(2)34-22-54-25-56-44(34)55-21-28-6-12-31(62-3)13-7-28/h6-17,20,22,25,27H,18-19,21,23-24H2,1-5H3,(H,54,55,56)/t27-/m1/s1
InChIKeyPBTRUNRVTNGSRR-HHHXNRCGSA-N
MW929.80 g/mol
LogP11.06
Rot. Bonds14

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

5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 165405699) has the molecular formula C47H42Cl2F4N8O4 and a molecular weight of 929.80 g/mol. Its IUPAC name is 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
PubChem CID165405699
Molecular FormulaC47H42Cl2F4N8O4
Molecular Weight929.80 g/mol
Exact Mass928.26
IUPAC Name5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncncc2[C@@H](C)N2CCOc3c(Cl)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(F)c4nc(Cl)nc2c34)cc1
InChIInChI=1S/C47H42Cl2F4N8O4/c1-26-20-35(60(23-29-8-14-32(63-4)15-9-29)24-30-10-16-33(64-5)17-11-30)57-41(38(26)47(51,52)53)36-39(48)43-37-42(40(36)50)58-46(49)59-45(37)61(18-19-65-43)27(2)34-22-54-25-56-44(34)55-21-28-6-12-31(62-3)13-7-28/h6-17,20,22,25,27H,18-19,21,23-24H2,1-5H3,(H,54,55,56)/t27-/m1/s1
InChIKeyPBTRUNRVTNGSRR-HHHXNRCGSA-N
XLogP11.06
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.80
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-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-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (CID 165405699) is 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is COc1ccc(CNc2ncncc2[C@@H](C)N2CCOc3c(Cl)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(F)c4nc(Cl)nc2c34)cc1.
What is the InChIKey of 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
The InChIKey is PBTRUNRVTNGSRR-HHHXNRCGSA-N. The full InChI is InChI=1S/C47H42Cl2F4N8O4/c1-26-20-35(60(23-29-8-14-32(63-4)15-9-29)24-30-10-16-33(64-5)17-11-30)57-41(38(26)47(51,52)53)36-39(48)43-37-42(40(36)50)58-46(49)59-45(37)61(18-19-65-43)27(2)34-22-54-25-56-44(34)55-21-28-6-12-31(62-3)13-7-28/h6-17,20,22,25,27H,18-19,21,23-24H2,1-5H3,(H,54,55,56)/t27-/m1/s1.
What are the key properties of 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine has a molecular weight of 929.80 g/mol, XLogP of 11.06, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 165405699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).