N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide

C29H33N9O2S — CID 59503682

IUPACN-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
SMILESCc1cn2c(-c3cnn(CC(=O)NCc4ccccc4O)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIInChI=1S/C29H33N9O2S/c1-19-6-5-9-36(14-19)17-23-10-27(41-35-23)34-28-29-31-13-24(38(29)15-20(2)33-28)22-12-32-37(16-22)18-26(40)30-11-21-7-3-4-8-25(21)39/h3-4,7-8,10,12-13,15-16,19,39H,5-6,9,11,14,17-18H2,1-2H3,(H,30,40)(H,33,34)
InChIKeyJEKUXITVZULVCC-UHFFFAOYSA-N
MW571.71 g/mol
LogP4.36
Rot. Bonds9

About N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide

N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (PubChem CID 59503682) has the molecular formula C29H33N9O2S and a molecular weight of 571.71 g/mol. Its IUPAC name is N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
PubChem CID59503682
Molecular FormulaC29H33N9O2S
Molecular Weight571.71 g/mol
Exact Mass571.25
IUPAC NameN-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
SMILESCc1cn2c(-c3cnn(CC(=O)NCc4ccccc4O)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIInChI=1S/C29H33N9O2S/c1-19-6-5-9-36(14-19)17-23-10-27(41-35-23)34-28-29-31-13-24(38(29)15-20(2)33-28)22-12-32-37(16-22)18-26(40)30-11-21-7-3-4-8-25(21)39/h3-4,7-8,10,12-13,15-16,19,39H,5-6,9,11,14,17-18H2,1-2H3,(H,30,40)(H,33,34)
InChIKeyJEKUXITVZULVCC-UHFFFAOYSA-N
XLogP4.36
TPSA125.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The IUPAC name of N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (CID 59503682) is N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is Cc1cn2c(-c3cnn(CC(=O)NCc4ccccc4O)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1.
What is the InChIKey of N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The InChIKey is JEKUXITVZULVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O2S/c1-19-6-5-9-36(14-19)17-23-10-27(41-35-23)34-28-29-31-13-24(38(29)15-20(2)33-28)22-12-32-37(16-22)18-26(40)30-11-21-7-3-4-8-25(21)39/h3-4,7-8,10,12-13,15-16,19,39H,5-6,9,11,14,17-18H2,1-2H3,(H,30,40)(H,33,34).
What are the key properties of N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide has a molecular weight of 571.71 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 59503682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).