N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide

C20H15N7OS — CID 163532259

IUPACN-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESO=C(Nc1cnc(Nc2ncnc3c2sc2ncccc23)nc1)C1=CC=CCC1
InChIInChI=1S/C20H15N7OS/c28-18(12-5-2-1-3-6-12)26-13-9-22-20(23-10-13)27-17-16-15(24-11-25-17)14-7-4-8-21-19(14)29-16/h1-2,4-5,7-11H,3,6H2,(H,26,28)(H,22,23,24,25,27)
InChIKeyDTYXHQISKMDVCA-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.99
Rot. Bonds4

About N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide

N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 163532259) has the molecular formula C20H15N7OS and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID163532259
Molecular FormulaC20H15N7OS
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC NameN-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESO=C(Nc1cnc(Nc2ncnc3c2sc2ncccc23)nc1)C1=CC=CCC1
InChIInChI=1S/C20H15N7OS/c28-18(12-5-2-1-3-6-12)26-13-9-22-20(23-10-13)27-17-16-15(24-11-25-17)14-7-4-8-21-19(14)29-16/h1-2,4-5,7-11H,3,6H2,(H,26,28)(H,22,23,24,25,27)
InChIKeyDTYXHQISKMDVCA-UHFFFAOYSA-N
XLogP3.99
TPSA105.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide with MolForge

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Related Compounds

4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid
CID 110435135
N-(3,5-dimethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110435091
1-[3-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenyl]ethanone
CID 110435109
4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol
CID 110435132
N-cyclopentyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110432237
N-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110435108
N-(2-morpholin-4-ylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110432243
1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone
CID 110433839
6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 71072826
N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine
CID 110432281
N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50807174
(2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide
CID 94069482

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide (CID 163532259) is N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide is O=C(Nc1cnc(Nc2ncnc3c2sc2ncccc23)nc1)C1=CC=CCC1.
What is the InChIKey of N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is DTYXHQISKMDVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7OS/c28-18(12-5-2-1-3-6-12)26-13-9-22-20(23-10-13)27-17-16-15(24-11-25-17)14-7-4-8-21-19(14)29-16/h1-2,4-5,7-11H,3,6H2,(H,26,28)(H,22,23,24,25,27).
What are the key properties of N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide?
N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 163532259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).