3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

C16H15N5S — CID 71516729

IUPAC3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1ccnc2sc3c(NCc4ccncc4)nn(C)c3c12
InChIInChI=1S/C16H15N5S/c1-10-3-8-18-16-12(10)13-14(22-16)15(20-21(13)2)19-9-11-4-6-17-7-5-11/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyCUDJQBWKHMHZKM-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.50
Rot. Bonds3

About 3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 71516729) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is 3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

Molecular Properties

Compound Name3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
PubChem CID71516729
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1ccnc2sc3c(NCc4ccncc4)nn(C)c3c12
InChIInChI=1S/C16H15N5S/c1-10-3-8-18-16-12(10)13-14(22-16)15(20-21(13)2)19-9-11-4-6-17-7-5-11/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyCUDJQBWKHMHZKM-UHFFFAOYSA-N
XLogP3.50
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine with MolForge

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Related Compounds

N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;ethane
CID 144555850
N-benzyl-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 71516728
3-bromo-4-methyl-N-(pyridin-4-ylmethyl)pyridin-2-amine
CID 106875469
3,10,12-trimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89452604
N-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89452691
3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 71516709
3-methyl-N-(pyridin-4-ylmethyl)pyrazin-2-amine
CID 83063577
N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 118144753
ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 144555897
1,6-dimethyl-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166185839
2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol
CID 89452680
5-methyl-4-nitro-N-(pyridin-4-ylmethyl)pyridin-2-amine
CID 83267359

Frequently Asked Questions

What is the IUPAC name of 3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The IUPAC name of 3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 71516729) is 3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.
What is the SMILES notation for 3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The canonical SMILES for 3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is Cc1ccnc2sc3c(NCc4ccncc4)nn(C)c3c12.
What is the InChIKey of 3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The InChIKey is CUDJQBWKHMHZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S/c1-10-3-8-18-16-12(10)13-14(22-16)15(20-21(13)2)19-9-11-4-6-17-7-5-11/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine has a molecular weight of 309.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is sourced from PubChem (CID 71516729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).