2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide

C40H29N9O4S — CID 135512841

IUPAC2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide
SMILESN#Cc1c(-c2ccccc2O)cc(CC(=O)Nc2ccc3c(c2)Sc2cc(NC(=O)Cc4cc(-c5ccccc5O)c(C#N)c(N)n4)ccc2N3)nc1N
InChIInChI=1S/C40H29N9O4S/c41-19-29-27(25-5-1-3-7-33(25)50)13-23(47-39(29)43)17-37(52)45-21-9-11-31-35(15-21)54-36-16-22(10-12-32(36)49-31)46-38(53)18-24-14-28(30(20-42)40(44)48-24)26-6-2-4-8-34(26)51/h1-16,49-51H,17-18H2,(H2,43,47)(H2,44,48)(H,45,52)(H,46,53)
InChIKeyHTOLDKWTSIGDJG-UHFFFAOYSA-N
MW731.80 g/mol
LogP6.70
Rot. Bonds8

About 2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide

2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide (PubChem CID 135512841) has the molecular formula C40H29N9O4S and a molecular weight of 731.80 g/mol. Its IUPAC name is 2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide.

Molecular Properties

Compound Name2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide
PubChem CID135512841
Molecular FormulaC40H29N9O4S
Molecular Weight731.80 g/mol
Exact Mass731.21
IUPAC Name2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide
SMILESN#Cc1c(-c2ccccc2O)cc(CC(=O)Nc2ccc3c(c2)Sc2cc(NC(=O)Cc4cc(-c5ccccc5O)c(C#N)c(N)n4)ccc2N3)nc1N
InChIInChI=1S/C40H29N9O4S/c41-19-29-27(25-5-1-3-7-33(25)50)13-23(47-39(29)43)17-37(52)45-21-9-11-31-35(15-21)54-36-16-22(10-12-32(36)49-31)46-38(53)18-24-14-28(30(20-42)40(44)48-24)26-6-2-4-8-34(26)51/h1-16,49-51H,17-18H2,(H2,43,47)(H2,44,48)(H,45,52)(H,46,53)
InChIKeyHTOLDKWTSIGDJG-UHFFFAOYSA-N
XLogP6.70
TPSA236.09 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500731.80
LogP ≤ 56.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide?
The IUPAC name of 2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide (CID 135512841) is 2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide.
What is the SMILES notation for 2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide?
The canonical SMILES for 2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide is N#Cc1c(-c2ccccc2O)cc(CC(=O)Nc2ccc3c(c2)Sc2cc(NC(=O)Cc4cc(-c5ccccc5O)c(C#N)c(N)n4)ccc2N3)nc1N.
What is the InChIKey of 2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide?
The InChIKey is HTOLDKWTSIGDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N9O4S/c41-19-29-27(25-5-1-3-7-33(25)50)13-23(47-39(29)43)17-37(52)45-21-9-11-31-35(15-21)54-36-16-22(10-12-32(36)49-31)46-38(53)18-24-14-28(30(20-42)40(44)48-24)26-6-2-4-8-34(26)51/h1-16,49-51H,17-18H2,(H2,43,47)(H2,44,48)(H,45,52)(H,46,53).
What are the key properties of 2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide?
2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide has a molecular weight of 731.80 g/mol, XLogP of 6.70, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]-N-[7-[[2-[6-amino-5-cyano-4-(2-hydroxyphenyl)-2-pyridinyl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide is sourced from PubChem (CID 135512841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).