3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C26H26N6OS — CID 129233994

IUPAC3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESN[C@H]1CCCC[C@H]1NCc1sc2nccc3c2c1NC(=O)N3c1ccnc(-c2ccccc2)c1
InChIInChI=1S/C26H26N6OS/c27-18-8-4-5-9-19(18)30-15-22-24-23-21(11-13-29-25(23)34-22)32(26(33)31-24)17-10-12-28-20(14-17)16-6-2-1-3-7-16/h1-3,6-7,10-14,18-19,30H,4-5,8-9,15,27H2,(H,31,33)/t18-,19+/m0/s1
InChIKeyIWNFKCOVYABIJA-RBUKOAKNSA-N
MW470.60 g/mol
LogP5.40
Rot. Bonds5

About 3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 129233994) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is 3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

Compound Name3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
PubChem CID129233994
Molecular FormulaC26H26N6OS
Molecular Weight470.60 g/mol
Exact Mass470.19
IUPAC Name3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESN[C@H]1CCCC[C@H]1NCc1sc2nccc3c2c1NC(=O)N3c1ccnc(-c2ccccc2)c1
InChIInChI=1S/C26H26N6OS/c27-18-8-4-5-9-19(18)30-15-22-24-23-21(11-13-29-25(23)34-22)32(26(33)31-24)17-10-12-28-20(14-17)16-6-2-1-3-7-16/h1-3,6-7,10-14,18-19,30H,4-5,8-9,15,27H2,(H,31,33)/t18-,19+/m0/s1
InChIKeyIWNFKCOVYABIJA-RBUKOAKNSA-N
XLogP5.40
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one with MolForge

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Launch Full Analysis

Related Compounds

6-oxo-7-phenyl-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220714
(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 135313965
(2S)-3-pyridin-2-yl-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine
CID 89596406
1-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 127024839
3-amino-6-benzyl-N-quinolin-4-yl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 155927646
4-Piperazin-1-yl-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 156022110
N-(1-benzylpiperidin-4-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 16277365
11-Methyl-4-(6-methyl-3-pyridinyl)-13-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 60169302
4-[2-amino-5-(2-fluorophenyl)thieno[2,3-c]pyridin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 117642486
N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222959
3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
CID 129223107
7-[5-(2,3-Difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
CID 129223328

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The IUPAC name of 3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 129233994) is 3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.
What is the SMILES notation for 3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The canonical SMILES for 3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is N[C@H]1CCCC[C@H]1NCc1sc2nccc3c2c1NC(=O)N3c1ccnc(-c2ccccc2)c1.
What is the InChIKey of 3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The InChIKey is IWNFKCOVYABIJA-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H26N6OS/c27-18-8-4-5-9-19(18)30-15-22-24-23-21(11-13-29-25(23)34-22)32(26(33)31-24)17-10-12-28-20(14-17)16-6-2-1-3-7-16/h1-3,6-7,10-14,18-19,30H,4-5,8-9,15,27H2,(H,31,33)/t18-,19+/m0/s1.
What are the key properties of 3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 470.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 129233994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).