6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C29H30ClF3N8O3 — CID 174189592

IUPAC6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3c4c(c2Cl)NCN=C4N(Cc2cccnc2N)C=C(OCC2(N(C)C)COC2)O3)c1C(F)(F)F
InChIInChI=1S/C29H30ClF3N8O3/c1-15-7-19(34)39-24(22(15)29(31,32)33)17-8-18-21-25(23(17)30)37-14-38-27(21)41(9-16-5-4-6-36-26(16)35)10-20(44-18)43-13-28(40(2)3)11-42-12-28/h4-8,10,37H,9,11-14H2,1-3H3,(H2,34,39)(H2,35,36)
InChIKeyNHIUXPZJVUQIDV-UHFFFAOYSA-N
MW631.06 g/mol
LogP4.46
Rot. Bonds7

About 6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 174189592) has the molecular formula C29H30ClF3N8O3 and a molecular weight of 631.06 g/mol. Its IUPAC name is 6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID174189592
Molecular FormulaC29H30ClF3N8O3
Molecular Weight631.06 g/mol
Exact Mass630.21
IUPAC Name6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3c4c(c2Cl)NCN=C4N(Cc2cccnc2N)C=C(OCC2(N(C)C)COC2)O3)c1C(F)(F)F
InChIInChI=1S/C29H30ClF3N8O3/c1-15-7-19(34)39-24(22(15)29(31,32)33)17-8-18-21-25(23(17)30)37-14-38-27(21)41(9-16-5-4-6-36-26(16)35)10-20(44-18)43-13-28(40(2)3)11-42-12-28/h4-8,10,37H,9,11-14H2,1-3H3,(H2,34,39)(H2,35,36)
InChIKeyNHIUXPZJVUQIDV-UHFFFAOYSA-N
XLogP4.46
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.06
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 174189592) is 6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2cc3c4c(c2Cl)NCN=C4N(Cc2cccnc2N)C=C(OCC2(N(C)C)COC2)O3)c1C(F)(F)F.
What is the InChIKey of 6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is NHIUXPZJVUQIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N8O3/c1-15-7-19(34)39-24(22(15)29(31,32)33)17-8-18-21-25(23(17)30)37-14-38-27(21)41(9-16-5-4-6-36-26(16)35)10-20(44-18)43-13-28(40(2)3)11-42-12-28/h4-8,10,37H,9,11-14H2,1-3H3,(H2,34,39)(H2,35,36).
What are the key properties of 6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 631.06 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[3-(dimethylamino)oxetan-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 174189592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).