N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide

C22H21N7OS — CID 88942065

IUPACN-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
SMILESCNc1ccc(-c2nn(-c3cccnc3)c3c2CCCc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C22H21N7OS/c1-13(30)26-22-27-17-7-3-6-16-19(14-8-9-18(23-2)25-11-14)28-29(20(16)21(17)31-22)15-5-4-10-24-12-15/h4-5,8-12H,3,6-7H2,1-2H3,(H,23,25)(H,26,27,30)
InChIKeyXGUWPNPPQCZGRG-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.94
Rot. Bonds4

About N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide

N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide (PubChem CID 88942065) has the molecular formula C22H21N7OS and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide.

Molecular Properties

Compound NameN-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
PubChem CID88942065
Molecular FormulaC22H21N7OS
Molecular Weight431.53 g/mol
Exact Mass431.15
IUPAC NameN-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
SMILESCNc1ccc(-c2nn(-c3cccnc3)c3c2CCCc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C22H21N7OS/c1-13(30)26-22-27-17-7-3-6-16-19(14-8-9-18(23-2)25-11-14)28-29(20(16)21(17)31-22)15-5-4-10-24-12-15/h4-5,8-12H,3,6-7H2,1-2H3,(H,23,25)(H,26,27,30)
InChIKeyXGUWPNPPQCZGRG-UHFFFAOYSA-N
XLogP3.94
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The IUPAC name of N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide (CID 88942065) is N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide.
What is the SMILES notation for N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The canonical SMILES for N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide is CNc1ccc(-c2nn(-c3cccnc3)c3c2CCCc2nc(NC(C)=O)sc2-3)cn1.
What is the InChIKey of N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The InChIKey is XGUWPNPPQCZGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7OS/c1-13(30)26-22-27-17-7-3-6-16-19(14-8-9-18(23-2)25-11-14)28-29(20(16)21(17)31-22)15-5-4-10-24-12-15/h4-5,8-12H,3,6-7H2,1-2H3,(H,23,25)(H,26,27,30).
What are the key properties of N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide has a molecular weight of 431.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(methylamino)-3-pyridinyl]-3-pyridin-3-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide is sourced from PubChem (CID 88942065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).