N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide

C23H23N7OS — CID 162670310

IUPACN-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide
SMILESCN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1ccncc1
InChIInChI=1S/C23H23N7OS/c1-30(2)18-4-3-15(11-17(18)29-22(31)14-5-8-24-9-6-14)28-21-20-16-7-10-25-12-19(16)32-23(20)27-13-26-21/h3-6,8-9,11,13,25H,7,10,12H2,1-2H3,(H,29,31)(H,26,27,28)
InChIKeyHORDWGXYIMFVOR-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.79
Rot. Bonds5

About N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide

N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide (PubChem CID 162670310) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide
PubChem CID162670310
Molecular FormulaC23H23N7OS
Molecular Weight445.55 g/mol
Exact Mass445.17
IUPAC NameN-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide
SMILESCN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1ccncc1
InChIInChI=1S/C23H23N7OS/c1-30(2)18-4-3-15(11-17(18)29-22(31)14-5-8-24-9-6-14)28-21-20-16-7-10-25-12-19(16)32-23(20)27-13-26-21/h3-6,8-9,11,13,25H,7,10,12H2,1-2H3,(H,29,31)(H,26,27,28)
InChIKeyHORDWGXYIMFVOR-UHFFFAOYSA-N
XLogP3.79
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide (CID 162670310) is N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide is CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1ccncc1.
What is the InChIKey of N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide?
The InChIKey is HORDWGXYIMFVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-30(2)18-4-3-15(11-17(18)29-22(31)14-5-8-24-9-6-14)28-21-20-16-7-10-25-12-19(16)32-23(20)27-13-26-21/h3-6,8-9,11,13,25H,7,10,12H2,1-2H3,(H,29,31)(H,26,27,28).
What are the key properties of N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide?
N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 162670310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).