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-2-carboxamide

C23H23N7OS — CID 162663008

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-2-carboxamide
SMILESCN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1ccccn1
InChIInChI=1S/C23H23N7OS/c1-30(2)18-7-6-14(11-17(18)29-22(31)16-5-3-4-9-25-16)28-21-20-15-8-10-24-12-19(15)32-23(20)27-13-26-21/h3-7,9,11,13,24H,8,10,12H2,1-2H3,(H,29,31)(H,26,27,28)
InChIKeyDYQKZXPBVGSHCU-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-2-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-2-carboxamide (PubChem CID 162663008) 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-2-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-2-carboxamide
PubChem CID162663008
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-2-carboxamide
SMILESCN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1ccccn1
InChIInChI=1S/C23H23N7OS/c1-30(2)18-7-6-14(11-17(18)29-22(31)16-5-3-4-9-25-16)28-21-20-15-8-10-24-12-19(15)32-23(20)27-13-26-21/h3-7,9,11,13,24H,8,10,12H2,1-2H3,(H,29,31)(H,26,27,28)
InChIKeyDYQKZXPBVGSHCU-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-2-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-2-carboxamide (CID 162663008) 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-2-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-2-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-2-carboxamide is CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1ccccn1.
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-2-carboxamide?
The InChIKey is DYQKZXPBVGSHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-30(2)18-7-6-14(11-17(18)29-22(31)16-5-3-4-9-25-16)28-21-20-15-8-10-24-12-19(15)32-23(20)27-13-26-21/h3-7,9,11,13,24H,8,10,12H2,1-2H3,(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-2-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-2-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-2-carboxamide is sourced from PubChem (CID 162663008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).