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

C24H25N7OS — CID 58256629

IUPACN-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
SMILESCNC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(NC)nc3)nn1-c1cccnc1C)CCC2
InChIInChI=1S/C24H25N7OS/c1-14-18(8-5-11-27-14)31-23-16(22(30-31)15-9-10-19(25-2)28-13-15)6-4-7-17-24(23)33-21(29-17)12-20(32)26-3/h5,8-11,13H,4,6-7,12H2,1-3H3,(H,25,28)(H,26,32)
InChIKeyIPAGJLLUOUCXRC-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.58
Rot. Bonds5

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

N-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide (PubChem CID 58256629) has the molecular formula C24H25N7OS and a molecular weight of 459.58 g/mol. Its IUPAC name is N-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-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-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
PubChem CID58256629
Molecular FormulaC24H25N7OS
Molecular Weight459.58 g/mol
Exact Mass459.18
IUPAC NameN-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
SMILESCNC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(NC)nc3)nn1-c1cccnc1C)CCC2
InChIInChI=1S/C24H25N7OS/c1-14-18(8-5-11-27-14)31-23-16(22(30-31)15-9-10-19(25-2)28-13-15)6-4-7-17-24(23)33-21(29-17)12-20(32)26-3/h5,8-11,13H,4,6-7,12H2,1-3H3,(H,25,28)(H,26,32)
InChIKeyIPAGJLLUOUCXRC-UHFFFAOYSA-N
XLogP3.58
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-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-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide (CID 58256629) is N-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-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-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-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-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide is CNC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(NC)nc3)nn1-c1cccnc1C)CCC2.
What is the InChIKey of N-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-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 IPAGJLLUOUCXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7OS/c1-14-18(8-5-11-27-14)31-23-16(22(30-31)15-9-10-19(25-2)28-13-15)6-4-7-17-24(23)33-21(29-17)12-20(32)26-3/h5,8-11,13H,4,6-7,12H2,1-3H3,(H,25,28)(H,26,32).
What are the key properties of N-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
N-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-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 459.58 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-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 58256629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).