N-[3-(hydroxymethyl)phenyl]-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 59503654

IUPACN-[3-(hydroxymethyl)phenyl]-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)Nc4cccc(CO)c4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIInChI=1S/C29H33N9O2S/c1-19-5-4-8-36(13-19)16-24-10-27(41-35-24)34-28-29-30-12-25(38(29)14-20(2)32-28)22-11-31-37(15-22)17-26(40)33-23-7-3-6-21(9-23)18-39/h3,6-7,9-12,14-15,19,39H,4-5,8,13,16-18H2,1-2H3,(H,32,34)(H,33,40)
InChIKeyYFQLTFNFHGAFPH-UHFFFAOYSA-N
MW571.71 g/mol
LogP4.46
Rot. Bonds9

About N-[3-(hydroxymethyl)phenyl]-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-[3-(hydroxymethyl)phenyl]-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 59503654) has the molecular formula C29H33N9O2S and a molecular weight of 571.71 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)phenyl]-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-[3-(hydroxymethyl)phenyl]-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 CID59503654
Molecular FormulaC29H33N9O2S
Molecular Weight571.71 g/mol
Exact Mass571.25
IUPAC NameN-[3-(hydroxymethyl)phenyl]-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)Nc4cccc(CO)c4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIInChI=1S/C29H33N9O2S/c1-19-5-4-8-36(13-19)16-24-10-27(41-35-24)34-28-29-30-12-25(38(29)14-20(2)32-28)22-11-31-37(15-22)17-26(40)33-23-7-3-6-21(9-23)18-39/h3,6-7,9-12,14-15,19,39H,4-5,8,13,16-18H2,1-2H3,(H,32,34)(H,33,40)
InChIKeyYFQLTFNFHGAFPH-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)phenyl]-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-[3-(hydroxymethyl)phenyl]-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 59503654) is N-[3-(hydroxymethyl)phenyl]-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-[3-(hydroxymethyl)phenyl]-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-[3-(hydroxymethyl)phenyl]-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)Nc4cccc(CO)c4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1.
What is the InChIKey of N-[3-(hydroxymethyl)phenyl]-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 YFQLTFNFHGAFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O2S/c1-19-5-4-8-36(13-19)16-24-10-27(41-35-24)34-28-29-30-12-25(38(29)14-20(2)32-28)22-11-31-37(15-22)17-26(40)33-23-7-3-6-21(9-23)18-39/h3,6-7,9-12,14-15,19,39H,4-5,8,13,16-18H2,1-2H3,(H,32,34)(H,33,40).
What are the key properties of N-[3-(hydroxymethyl)phenyl]-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-[3-(hydroxymethyl)phenyl]-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 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)phenyl]-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 59503654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).