(2R)-2-amino-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

C19H20N6OS — CID 25093457

IUPAC(2R)-2-amino-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
SMILESCNc1nc2cc(-c3cccc(C[C@@H](N)C(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C19H20N6OS/c1-10-9-23-18-17(22-2)24-14-8-15(27-19(14)25(10)18)12-5-3-4-11(6-12)7-13(20)16(21)26/h3-6,8-9,13H,7,20H2,1-2H3,(H2,21,26)(H,22,24)/t13-/m1/s1
InChIKeyILOYIIQDZQBDDS-CYBMUJFWSA-N
MW380.48 g/mol
LogP2.32
Rot. Bonds5

About (2R)-2-amino-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

(2R)-2-amino-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 25093457) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is (2R)-2-amino-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 Name(2R)-2-amino-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 CID25093457
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name(2R)-2-amino-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
SMILESCNc1nc2cc(-c3cccc(C[C@@H](N)C(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C19H20N6OS/c1-10-9-23-18-17(22-2)24-14-8-15(27-19(14)25(10)18)12-5-3-4-11(6-12)7-13(20)16(21)26/h3-6,8-9,13H,7,20H2,1-2H3,(H2,21,26)(H,22,24)/t13-/m1/s1
InChIKeyILOYIIQDZQBDDS-CYBMUJFWSA-N
XLogP2.32
TPSA111.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-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 (2R)-2-amino-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 25093457) is (2R)-2-amino-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 (2R)-2-amino-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 (2R)-2-amino-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 CNc1nc2cc(-c3cccc(C[C@@H](N)C(N)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of (2R)-2-amino-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 ILOYIIQDZQBDDS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-10-9-23-18-17(22-2)24-14-8-15(27-19(14)25(10)18)12-5-3-4-11(6-12)7-13(20)16(21)26/h3-6,8-9,13H,7,20H2,1-2H3,(H2,21,26)(H,22,24)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-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?
(2R)-2-amino-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 380.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-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 25093457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).