N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide

C21H17ClN6OS — CID 163409160

IUPACN-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIInChI=1S/C21H17ClN6OS/c1-13(29)25-16-3-2-4-17(9-16)26-20-18(22)11-24-21(28-20)27-19-6-5-14(10-23-19)15-7-8-30-12-15/h2-12H,1H3,(H,25,29)(H2,23,24,26,27,28)
InChIKeyCVEIEBFUSJRUSP-UHFFFAOYSA-N
MW436.93 g/mol
LogP5.70
Rot. Bonds6

About N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide

N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 163409160) has the molecular formula C21H17ClN6OS and a molecular weight of 436.93 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID163409160
Molecular FormulaC21H17ClN6OS
Molecular Weight436.93 g/mol
Exact Mass436.09
IUPAC NameN-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIInChI=1S/C21H17ClN6OS/c1-13(29)25-16-3-2-4-17(9-16)26-20-18(22)11-24-21(28-20)27-19-6-5-14(10-23-19)15-7-8-30-12-15/h2-12H,1H3,(H,25,29)(H2,23,24,26,27,28)
InChIKeyCVEIEBFUSJRUSP-UHFFFAOYSA-N
XLogP5.70
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.93
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]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-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide (CID 163409160) is N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is CVEIEBFUSJRUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6OS/c1-13(29)25-16-3-2-4-17(9-16)26-20-18(22)11-24-21(28-20)27-19-6-5-14(10-23-19)15-7-8-30-12-15/h2-12H,1H3,(H,25,29)(H2,23,24,26,27,28).
What are the key properties of N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 436.93 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-2-[(5-thiophen-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 163409160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).