N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide

C26H25N7O2S — CID 59507002

IUPACN-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide
SMILESCC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CC(C)(C)C#N)c4)ccc3C)nc2s1
InChIInChI=1S/C26H25N7O2S/c1-15-8-9-19(30-22(35)18-7-5-6-17(10-18)12-26(3,4)14-27)11-20(15)31-24-28-13-21-23(33-24)36-25(32-21)29-16(2)34/h5-11,13H,12H2,1-4H3,(H,30,35)(H,28,31,33)(H,29,32,34)
InChIKeyINZKYFAYQUYDOC-UHFFFAOYSA-N
MW499.60 g/mol
LogP5.44
Rot. Bonds7

About N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide

N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide (PubChem CID 59507002) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide
PubChem CID59507002
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC NameN-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide
SMILESCC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CC(C)(C)C#N)c4)ccc3C)nc2s1
InChIInChI=1S/C26H25N7O2S/c1-15-8-9-19(30-22(35)18-7-5-6-17(10-18)12-26(3,4)14-27)11-20(15)31-24-28-13-21-23(33-24)36-25(32-21)29-16(2)34/h5-11,13H,12H2,1-4H3,(H,30,35)(H,28,31,33)(H,29,32,34)
InChIKeyINZKYFAYQUYDOC-UHFFFAOYSA-N
XLogP5.44
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide?
The IUPAC name of N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide (CID 59507002) is N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide.
What is the SMILES notation for N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide?
The canonical SMILES for N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide is CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CC(C)(C)C#N)c4)ccc3C)nc2s1.
What is the InChIKey of N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide?
The InChIKey is INZKYFAYQUYDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-15-8-9-19(30-22(35)18-7-5-6-17(10-18)12-26(3,4)14-27)11-20(15)31-24-28-13-21-23(33-24)36-25(32-21)29-16(2)34/h5-11,13H,12H2,1-4H3,(H,30,35)(H,28,31,33)(H,29,32,34).
What are the key properties of N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide?
N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide has a molecular weight of 499.60 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyano-2-methylpropyl)benzamide is sourced from PubChem (CID 59507002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).