N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide

C25H24N6O2S — CID 162644443

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4[nH]c(-c5ccsc5)cc34)cc2)no1
InChIInChI=1S/C25H24N6O2S/c1-25(2,3)20-12-21(31-33-20)30-22(32)10-15-4-6-17(7-5-15)28-23-18-11-19(16-8-9-34-13-16)29-24(18)27-14-26-23/h4-9,11-14H,10H2,1-3H3,(H,30,31,32)(H2,26,27,28,29)
InChIKeyPZJPWXRNRPHPNP-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.90
Rot. Bonds6

About N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 162644443) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID162644443
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4[nH]c(-c5ccsc5)cc34)cc2)no1
InChIInChI=1S/C25H24N6O2S/c1-25(2,3)20-12-21(31-33-20)30-22(32)10-15-4-6-17(7-5-15)28-23-18-11-19(16-8-9-34-13-16)29-24(18)27-14-26-23/h4-9,11-14H,10H2,1-3H3,(H,30,31,32)(H2,26,27,28,29)
InChIKeyPZJPWXRNRPHPNP-UHFFFAOYSA-N
XLogP5.90
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide (CID 162644443) is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide is CC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4[nH]c(-c5ccsc5)cc34)cc2)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is PZJPWXRNRPHPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-25(2,3)20-12-21(31-33-20)30-22(32)10-15-4-6-17(7-5-15)28-23-18-11-19(16-8-9-34-13-16)29-24(18)27-14-26-23/h4-9,11-14H,10H2,1-3H3,(H,30,31,32)(H2,26,27,28,29).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 472.57 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 162644443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).