2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide

C32H33N7O2S — CID 46886316

IUPAC2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
SMILESO=C(CC1CCCC1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C32H33N7O2S/c40-28(20-22-4-1-2-5-22)34-25-7-3-6-23(21-25)29-30(39-16-19-42-32(39)37-29)27-12-13-33-31(36-27)35-24-8-10-26(11-9-24)38-14-17-41-18-15-38/h3,6-13,16,19,21-22H,1-2,4-5,14-15,17-18,20H2,(H,34,40)(H,33,35,36)
InChIKeyOFMCNAPDKXHINQ-UHFFFAOYSA-N
MW579.73 g/mol
LogP6.62
Rot. Bonds8

About 2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide

2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide (PubChem CID 46886316) has the molecular formula C32H33N7O2S and a molecular weight of 579.73 g/mol. Its IUPAC name is 2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
PubChem CID46886316
Molecular FormulaC32H33N7O2S
Molecular Weight579.73 g/mol
Exact Mass579.24
IUPAC Name2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
SMILESO=C(CC1CCCC1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C32H33N7O2S/c40-28(20-22-4-1-2-5-22)34-25-7-3-6-23(21-25)29-30(39-16-19-42-32(39)37-29)27-12-13-33-31(36-27)35-24-8-10-26(11-9-24)38-14-17-41-18-15-38/h3,6-13,16,19,21-22H,1-2,4-5,14-15,17-18,20H2,(H,34,40)(H,33,35,36)
InChIKeyOFMCNAPDKXHINQ-UHFFFAOYSA-N
XLogP6.62
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide?
The IUPAC name of 2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide (CID 46886316) is 2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide.
What is the SMILES notation for 2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide?
The canonical SMILES for 2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide is O=C(CC1CCCC1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of 2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide?
The InChIKey is OFMCNAPDKXHINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2S/c40-28(20-22-4-1-2-5-22)34-25-7-3-6-23(21-25)29-30(39-16-19-42-32(39)37-29)27-12-13-33-31(36-27)35-24-8-10-26(11-9-24)38-14-17-41-18-15-38/h3,6-13,16,19,21-22H,1-2,4-5,14-15,17-18,20H2,(H,34,40)(H,33,35,36).
What are the key properties of 2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide?
2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide has a molecular weight of 579.73 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide is sourced from PubChem (CID 46886316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).