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

C26H32N6OS — CID 146638496

IUPAC3-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESC=C(N[C@@H]1CCCC[C@@H]1N)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
InChIInChI=1S/C26H32N6OS/c1-14(2)11-17-12-15(3)21(13-29-17)32-20-9-10-28-25-22(20)23(31-26(32)33)24(34-25)16(4)30-19-8-6-5-7-18(19)27/h9-10,12-14,18-19,30H,4-8,11,27H2,1-3H3,(H,31,33)/t18-,19+/m0/s1
InChIKeyCJCLGWAQQCQKFR-RBUKOAKNSA-N
MW476.65 g/mol
LogP5.71
Rot. Bonds6

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

3-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 146638496) has the molecular formula C26H32N6OS and a molecular weight of 476.65 g/mol. Its IUPAC name is 3-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-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-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
PubChem CID146638496
Molecular FormulaC26H32N6OS
Molecular Weight476.65 g/mol
Exact Mass476.24
IUPAC Name3-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESC=C(N[C@@H]1CCCC[C@@H]1N)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
InChIInChI=1S/C26H32N6OS/c1-14(2)11-17-12-15(3)21(13-29-17)32-20-9-10-28-25-22(20)23(31-26(32)33)24(34-25)16(4)30-19-8-6-5-7-18(19)27/h9-10,12-14,18-19,30H,4-8,11,27H2,1-3H3,(H,31,33)/t18-,19+/m0/s1
InChIKeyCJCLGWAQQCQKFR-RBUKOAKNSA-N
XLogP5.71
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-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-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 146638496) is 3-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-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-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-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-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is C=C(N[C@@H]1CCCC[C@@H]1N)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C.
What is the InChIKey of 3-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-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 CJCLGWAQQCQKFR-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H32N6OS/c1-14(2)11-17-12-15(3)21(13-29-17)32-20-9-10-28-25-22(20)23(31-26(32)33)24(34-25)16(4)30-19-8-6-5-7-18(19)27/h9-10,12-14,18-19,30H,4-8,11,27H2,1-3H3,(H,31,33)/t18-,19+/m0/s1.
What are the key properties of 3-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
3-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-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 476.65 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-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 146638496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).