N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide

About N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 118341913) has the molecular formula C35H34N8O3S and a molecular weight of 646.78 g/mol. Its IUPAC name is N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name	N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID	118341913
Molecular Formula	C35H34N8O3S
Molecular Weight	646.78 g/mol
Exact Mass	646.25
IUPAC Name	N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILES	CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccc7c(c6)OCO7)c5)nc5n4CCS5)n3)cc2)CC1
InChI	InChI=1S/C35H34N8O3S/c1-2-41-14-16-42(17-15-41)27-9-7-25(8-10-27)38-34-36-13-12-28(39-34)32-31(40-35-43(32)18-19-47-35)23-4-3-5-26(20-23)37-33(44)24-6-11-29-30(21-24)46-22-45-29/h3-13,20-21H,2,14-19,22H2,1H3,(H,37,44)(H,36,38,39)
InChIKey	RUYNKHNRRKOGBQ-UHFFFAOYSA-N
XLogP	5.98
TPSA	109.67 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 118341913) is N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide is CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccc7c(c6)OCO7)c5)nc5n4CCS5)n3)cc2)CC1.

What is the InChIKey of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is RUYNKHNRRKOGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N8O3S/c1-2-41-14-16-42(17-15-41)27-9-7-25(8-10-27)38-34-36-13-12-28(39-34)32-31(40-35-43(32)18-19-47-35)23-4-3-5-26(20-23)37-33(44)24-6-11-29-30(21-24)46-22-45-29/h3-13,20-21H,2,14-19,22H2,1H3,(H,37,44)(H,36,38,39).

What are the key properties of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 646.78 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 118341913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).