2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide

C20H22N6OS — CID 25093459

IUPAC2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide
SMILESCNC(=O)C(N)Cc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1
InChIInChI=1S/C20H22N6OS/c1-11-10-24-18-17(22-2)25-15-9-16(28-20(15)26(11)18)13-6-4-5-12(7-13)8-14(21)19(27)23-3/h4-7,9-10,14H,8,21H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyMXCVCAHPICGSHU-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.58
Rot. Bonds5

About 2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide

2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide (PubChem CID 25093459) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide
PubChem CID25093459
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide
SMILESCNC(=O)C(N)Cc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1
InChIInChI=1S/C20H22N6OS/c1-11-10-24-18-17(22-2)25-15-9-16(28-20(15)26(11)18)13-6-4-5-12(7-13)8-14(21)19(27)23-3/h4-7,9-10,14H,8,21H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyMXCVCAHPICGSHU-UHFFFAOYSA-N
XLogP2.58
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide with MolForge

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Related Compounds

Ikk-IN-3
CID 10215156
3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide
CID 20823952
3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid
CID 20823956
12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823959
N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823960
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]acetamide
CID 20823986
2-({12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethan-1-ol
CID 20823993
2-({12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)acetamide
CID 20823995
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
N-({2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl}methyl)acetamide
CID 21083893

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide?
The IUPAC name of 2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide (CID 25093459) is 2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide.
What is the SMILES notation for 2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide?
The canonical SMILES for 2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide is CNC(=O)C(N)Cc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1.
What is the InChIKey of 2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide?
The InChIKey is MXCVCAHPICGSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-11-10-24-18-17(22-2)25-15-9-16(28-20(15)26(11)18)13-6-4-5-12(7-13)8-14(21)19(27)23-3/h4-7,9-10,14H,8,21H2,1-3H3,(H,22,25)(H,23,27).
What are the key properties of 2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide?
2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide has a molecular weight of 394.50 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-3-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propanamide is sourced from PubChem (CID 25093459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).