2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid

C19H20N4O2S — CID 122064954

IUPAC2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
SMILESCC(CN(C)c1nc(-c2cccnc2)nc2sc3c(c12)CCC3)C(=O)O
InChIInChI=1S/C19H20N4O2S/c1-11(19(24)25)10-23(2)17-15-13-6-3-7-14(13)26-18(15)22-16(21-17)12-5-4-8-20-9-12/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,24,25)
InChIKeyDIEUSOWYAKSXQE-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.40
Rot. Bonds5

About 2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid

2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid (PubChem CID 122064954) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
PubChem CID122064954
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
SMILESCC(CN(C)c1nc(-c2cccnc2)nc2sc3c(c12)CCC3)C(=O)O
InChIInChI=1S/C19H20N4O2S/c1-11(19(24)25)10-23(2)17-15-13-6-3-7-14(13)26-18(15)22-16(21-17)12-5-4-8-20-9-12/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,24,25)
InChIKeyDIEUSOWYAKSXQE-UHFFFAOYSA-N
XLogP3.40
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid with MolForge

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Related Compounds

3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 122059528
2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
CID 122064970
N-methoxy-N-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2539843
3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
CID 122064846
(2R)-N-propyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanamide
CID 40952476
2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
CID 166237581
N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9024989
2-methyl-3-[methyl-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid
CID 122064930
N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
(2R)-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 122051892
(1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 7993407
2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid
CID 122064874

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid (CID 122064954) is 2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid is CC(CN(C)c1nc(-c2cccnc2)nc2sc3c(c12)CCC3)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid?
The InChIKey is DIEUSOWYAKSXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-11(19(24)25)10-23(2)17-15-13-6-3-7-14(13)26-18(15)22-16(21-17)12-5-4-8-20-9-12/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,24,25).
What are the key properties of 2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid?
2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid has a molecular weight of 368.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid is sourced from PubChem (CID 122064954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).