8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane

C35H33F3N14O2 — CID 157378248

IUPAC8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane
SMILESC.C1CCOC1.Nc1nccc(-c2c3cccnc3n3c(N)nccc23)n1.Nc1nccc2c(-c3ccnc(NC(=O)C(F)(F)F)n3)c3cccnc3n12
InChIInChI=1S/C16H10F3N7O.C14H11N7.C4H8O.CH4/c17-16(18,19)13(27)25-15-23-6-3-9(24-15)11-8-2-1-5-21-12(8)26-10(11)4-7-22-14(26)20;15-13-18-6-3-9(20-13)11-8-2-1-5-17-12(8)21-10(11)4-7-19-14(21)16;1-2-4-5-3-1;/h1-7H,(H2,20,22)(H,23,24,25,27);1-7H,(H2,16,19)(H2,15,18,20);1-4H2;1H4
InChIKeyBKOKWTAUIFKFOP-UHFFFAOYSA-N
MW738.74 g/mol
LogP5.36
Rot. Bonds3

About 8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane

8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane (PubChem CID 157378248) has the molecular formula C35H33F3N14O2 and a molecular weight of 738.74 g/mol. Its IUPAC name is 8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane.

Molecular Properties

Compound Name8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane
PubChem CID157378248
Molecular FormulaC35H33F3N14O2
Molecular Weight738.74 g/mol
Exact Mass738.29
IUPAC Name8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane
SMILESC.C1CCOC1.Nc1nccc(-c2c3cccnc3n3c(N)nccc23)n1.Nc1nccc2c(-c3ccnc(NC(=O)C(F)(F)F)n3)c3cccnc3n12
InChIInChI=1S/C16H10F3N7O.C14H11N7.C4H8O.CH4/c17-16(18,19)13(27)25-15-23-6-3-9(24-15)11-8-2-1-5-21-12(8)26-10(11)4-7-22-14(26)20;15-13-18-6-3-9(20-13)11-8-2-1-5-17-12(8)21-10(11)4-7-19-14(21)16;1-2-4-5-3-1;/h1-7H,(H2,20,22)(H,23,24,25,27);1-7H,(H2,16,19)(H2,15,18,20);1-4H2;1H4
InChIKeyBKOKWTAUIFKFOP-UHFFFAOYSA-N
XLogP5.36
TPSA228.33 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.74
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane with MolForge

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Related Compounds

1-(10-Methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-13-yl)-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-one
CID 66603252
1-(8-Methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-one
CID 66603270
1-(5-(4-amino-7-(1-methyl-piperidin-4-yl)-7H-pyrrolo-[2,3-d]pyrimidin-5-yl)imidazo-[1,2-a]pyridin-8-yl)-3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea
CID 171090907
N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide
CID 10270657
1-[1-[2-[5-(2,3-difluorophenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 44129465
1-(9-Methyl-5,7,8,9-tetrahydro-6H-pyrido[3',4':4,5]pyrrolo[2,3-b]pyridin-2-yl)-4-(6-(trifluoromethyl)pyridin-3-yl)pyridin-2(1H)-one
CID 57524583
7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 57820351
4-[[4-[[7-[3,5-Difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-1-methylpiperazin-2-one
CID 57820441
7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 57820474
5-[2-Morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 59628450
1-[4-(2-Aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(2,6-difluoro-4-morpholin-4-ylphenyl)ethanone
CID 59628486
5-[1-[9-Methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 66800123

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane?
The IUPAC name of 8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane (CID 157378248) is 8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane.
What is the SMILES notation for 8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane?
The canonical SMILES for 8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane is C.C1CCOC1.Nc1nccc(-c2c3cccnc3n3c(N)nccc23)n1.Nc1nccc2c(-c3ccnc(NC(=O)C(F)(F)F)n3)c3cccnc3n12.
What is the InChIKey of 8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane?
The InChIKey is BKOKWTAUIFKFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N7O.C14H11N7.C4H8O.CH4/c17-16(18,19)13(27)25-15-23-6-3-9(24-15)11-8-2-1-5-21-12(8)26-10(11)4-7-22-14(26)20;15-13-18-6-3-9(20-13)11-8-2-1-5-17-12(8)21-10(11)4-7-19-14(21)16;1-2-4-5-3-1;/h1-7H,(H2,20,22)(H,23,24,25,27);1-7H,(H2,16,19)(H2,15,18,20);1-4H2;1H4.
What are the key properties of 8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane?
8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane has a molecular weight of 738.74 g/mol, XLogP of 5.36, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide;methane;oxolane is sourced from PubChem (CID 157378248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).