N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

C33H29N7OS — CID 46886324

IUPACN-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESCN1CCc2cc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)ccc2C1
InChIInChI=1S/C33H29N7OS/c1-39-15-13-23-19-27(11-10-25(23)21-39)36-32-34-14-12-28(37-32)31-30(38-33-40(31)16-17-42-33)24-8-5-9-26(20-24)35-29(41)18-22-6-3-2-4-7-22/h2-12,14,16-17,19-20H,13,15,18,21H2,1H3,(H,35,41)(H,34,36,37)
InChIKeyMFPBQNCVIIGPOV-UHFFFAOYSA-N
MW571.71 g/mol
LogP6.43
Rot. Bonds7

About N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (PubChem CID 46886324) has the molecular formula C33H29N7OS and a molecular weight of 571.71 g/mol. Its IUPAC name is N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
PubChem CID46886324
Molecular FormulaC33H29N7OS
Molecular Weight571.71 g/mol
Exact Mass571.22
IUPAC NameN-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESCN1CCc2cc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)ccc2C1
InChIInChI=1S/C33H29N7OS/c1-39-15-13-23-19-27(11-10-25(23)21-39)36-32-34-14-12-28(37-32)31-30(38-33-40(31)16-17-42-33)24-8-5-9-26(20-24)35-29(41)18-22-6-3-2-4-7-22/h2-12,14,16-17,19-20H,13,15,18,21H2,1H3,(H,35,41)(H,34,36,37)
InChIKeyMFPBQNCVIIGPOV-UHFFFAOYSA-N
XLogP6.43
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The IUPAC name of N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (CID 46886324) is N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The canonical SMILES for N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is CN1CCc2cc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)ccc2C1.
What is the InChIKey of N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The InChIKey is MFPBQNCVIIGPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7OS/c1-39-15-13-23-19-27(11-10-25(23)21-39)36-32-34-14-12-28(37-32)31-30(38-33-40(31)16-17-42-33)24-8-5-9-26(20-24)35-29(41)18-22-6-3-2-4-7-22/h2-12,14,16-17,19-20H,13,15,18,21H2,1H3,(H,35,41)(H,34,36,37).
What are the key properties of N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide has a molecular weight of 571.71 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 46886324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).