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

C16H14ClN5S — CID 89452646

IUPAC11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(Nc4ccncc4)nn(C)c3c2c(C)c1Cl
InChIInChI=1S/C16H14ClN5S/c1-8-11-13-14(23-16(11)19-9(2)12(8)17)15(21-22(13)3)20-10-4-6-18-7-5-10/h4-7H,1-3H3,(H,18,20,21)
InChIKeySBKBKUYDXVJIDP-UHFFFAOYSA-N
MW343.84 g/mol
LogP4.59
Rot. Bonds2

About 11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 89452646) has the molecular formula C16H14ClN5S and a molecular weight of 343.84 g/mol. Its IUPAC name is 11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-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 Name11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
PubChem CID89452646
Molecular FormulaC16H14ClN5S
Molecular Weight343.84 g/mol
Exact Mass343.07
IUPAC Name11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(Nc4ccncc4)nn(C)c3c2c(C)c1Cl
InChIInChI=1S/C16H14ClN5S/c1-8-11-13-14(23-16(11)19-9(2)12(8)17)15(21-22(13)3)20-10-4-6-18-7-5-10/h4-7H,1-3H3,(H,18,20,21)
InChIKeySBKBKUYDXVJIDP-UHFFFAOYSA-N
XLogP4.59
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-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-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89445242
11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 89452445
1-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-amine
CID 829543
4-Methylamino-1,2,3-triazino[4',5'-4,5]thiopheno[2,3-b]pyridine
CID 460835
11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 71516707
N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 89452852
12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
CID 146624356
12-chloro-N-cyclopropyl-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
CID 146624365
N-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-ylthieno[3,2-b]pyridin-5-amine
CID 171934759
12-chloro-N-cyclobutyl-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
CID 177642833
12-Chloro-11,13-dimethyl-6-pyrrolidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride
CID 177643656
12-chloro-11,13-dimethyl-N-(pyridin-4-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
CID 177643791

Frequently Asked Questions

What is the IUPAC name of 11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-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 11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 89452646) is 11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-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 11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-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 11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is Cc1nc2sc3c(Nc4ccncc4)nn(C)c3c2c(C)c1Cl.
What is the InChIKey of 11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-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 SBKBKUYDXVJIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5S/c1-8-11-13-14(23-16(11)19-9(2)12(8)17)15(21-22(13)3)20-10-4-6-18-7-5-10/h4-7H,1-3H3,(H,18,20,21).
What are the key properties of 11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-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 343.84 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-3,10,12-trimethyl-N-pyridin-4-yl-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 89452646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).