4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

C22H26F3N7O — CID 165174826

IUPAC4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCc1nc2c3c(c(NCC4CCNCC4)nn2c1-c1ccnc(C(F)(F)F)c1)N(C)CCO3
InChIInChI=1S/C22H26F3N7O/c1-13-17(15-5-8-27-16(11-15)22(23,24)25)32-21(29-13)19-18(31(2)9-10-33-19)20(30-32)28-12-14-3-6-26-7-4-14/h5,8,11,14,26H,3-4,6-7,9-10,12H2,1-2H3,(H,28,30)
InChIKeyJTYGIVMVBHBEML-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.36
Rot. Bonds4

About 4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (PubChem CID 165174826) has the molecular formula C22H26F3N7O and a molecular weight of 461.49 g/mol. Its IUPAC name is 4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.

Molecular Properties

Compound Name4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
PubChem CID165174826
Molecular FormulaC22H26F3N7O
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCc1nc2c3c(c(NCC4CCNCC4)nn2c1-c1ccnc(C(F)(F)F)c1)N(C)CCO3
InChIInChI=1S/C22H26F3N7O/c1-13-17(15-5-8-27-16(11-15)22(23,24)25)32-21(29-13)19-18(31(2)9-10-33-19)20(30-32)28-12-14-3-6-26-7-4-14/h5,8,11,14,26H,3-4,6-7,9-10,12H2,1-2H3,(H,28,30)
InChIKeyJTYGIVMVBHBEML-UHFFFAOYSA-N
XLogP3.36
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine with MolForge

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Related Compounds

7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 25064730
Tyk2-IN-14
CID 138560421
N-((6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 45102733
N-((6-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 45487862
7-methoxy-N-((6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-1,5-naphthyridin-4-amine
CID 45487864
10-Methoxy-5-methyl-3-(2-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 46199794
10-Methoxy-5-methyl-3-(4-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 46199795
10-Methoxy-5-methyl-3-(3-methyl-4-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 46199799
10-Methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
CID 71202406
3-(5-Butoxy-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 118736444
Pim1-IN-1
CID 123561371
5,6-difluoro-N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
CID 123944769

Frequently Asked Questions

What is the IUPAC name of 4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The IUPAC name of 4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (CID 165174826) is 4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.
What is the SMILES notation for 4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The canonical SMILES for 4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is Cc1nc2c3c(c(NCC4CCNCC4)nn2c1-c1ccnc(C(F)(F)F)c1)N(C)CCO3.
What is the InChIKey of 4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The InChIKey is JTYGIVMVBHBEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O/c1-13-17(15-5-8-27-16(11-15)22(23,24)25)32-21(29-13)19-18(31(2)9-10-33-19)20(30-32)28-12-14-3-6-26-7-4-14/h5,8,11,14,26H,3-4,6-7,9-10,12H2,1-2H3,(H,28,30).
What are the key properties of 4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine has a molecular weight of 461.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is sourced from PubChem (CID 165174826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).