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

C38H34ClF3N8O3 — CID 165405731

IUPAC5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OCCN5Cc3cncnc3N)n2)cc1
InChIInChI=1S/C38H34ClF3N8O3/c1-22-14-30(50(17-23-4-8-26(51-2)9-5-23)18-24-6-10-27(52-3)11-7-24)48-34(32(22)38(40,41)42)28-15-29-31-35(33(28)39)53-13-12-49(37(31)47-21-45-29)19-25-16-44-20-46-36(25)43/h4-11,14-16,20-21H,12-13,17-19H2,1-3H3,(H2,43,44,46)
InChIKeyDJXJRKLSALCHHC-UHFFFAOYSA-N
MW743.19 g/mol
LogP7.67
Rot. Bonds10

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

5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine (PubChem CID 165405731) has the molecular formula C38H34ClF3N8O3 and a molecular weight of 743.19 g/mol. Its IUPAC name is 5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine
PubChem CID165405731
Molecular FormulaC38H34ClF3N8O3
Molecular Weight743.19 g/mol
Exact Mass742.24
IUPAC Name5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OCCN5Cc3cncnc3N)n2)cc1
InChIInChI=1S/C38H34ClF3N8O3/c1-22-14-30(50(17-23-4-8-26(51-2)9-5-23)18-24-6-10-27(52-3)11-7-24)48-34(32(22)38(40,41)42)28-15-29-31-35(33(28)39)53-13-12-49(37(31)47-21-45-29)19-25-16-44-20-46-36(25)43/h4-11,14-16,20-21H,12-13,17-19H2,1-3H3,(H2,43,44,46)
InChIKeyDJXJRKLSALCHHC-UHFFFAOYSA-N
XLogP7.67
TPSA124.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.19
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine (CID 165405731) is 5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OCCN5Cc3cncnc3N)n2)cc1.
What is the InChIKey of 5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine?
The InChIKey is DJXJRKLSALCHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClF3N8O3/c1-22-14-30(50(17-23-4-8-26(51-2)9-5-23)18-24-6-10-27(52-3)11-7-24)48-34(32(22)38(40,41)42)28-15-29-31-35(33(28)39)53-13-12-49(37(31)47-21-45-29)19-25-16-44-20-46-36(25)43/h4-11,14-16,20-21H,12-13,17-19H2,1-3H3,(H2,43,44,46).
What are the key properties of 5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine?
5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine has a molecular weight of 743.19 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 165405731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).