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

C28H34N10O2S — CID 71033480

IUPACN-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
SMILESCc1cn2c(-c3cnn(CC(=O)Nc4ccncc4CO)c3)cnc2c(NC2CC(CN3CCCC(C)C3)=NS2)n1
InChIInChI=1S/C28H34N10O2S/c1-18-4-3-7-36(12-18)15-22-8-26(41-35-22)34-27-28-30-11-24(38(28)13-19(2)32-27)20-10-31-37(14-20)16-25(40)33-23-5-6-29-9-21(23)17-39/h5-6,9-11,13-14,18,26,39H,3-4,7-8,12,15-17H2,1-2H3,(H,32,34)(H,29,33,40)
InChIKeyVZNGGBLMYWZXFP-UHFFFAOYSA-N
MW574.72 g/mol
LogP3.39
Rot. Bonds9

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

N-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (PubChem CID 71033480) has the molecular formula C28H34N10O2S and a molecular weight of 574.72 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
PubChem CID71033480
Molecular FormulaC28H34N10O2S
Molecular Weight574.72 g/mol
Exact Mass574.26
IUPAC NameN-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
SMILESCc1cn2c(-c3cnn(CC(=O)Nc4ccncc4CO)c3)cnc2c(NC2CC(CN3CCCC(C)C3)=NS2)n1
InChIInChI=1S/C28H34N10O2S/c1-18-4-3-7-36(12-18)15-22-8-26(41-35-22)34-27-28-30-11-24(38(28)13-19(2)32-27)20-10-31-37(14-20)16-25(40)33-23-5-6-29-9-21(23)17-39/h5-6,9-11,13-14,18,26,39H,3-4,7-8,12,15-17H2,1-2H3,(H,32,34)(H,29,33,40)
InChIKeyVZNGGBLMYWZXFP-UHFFFAOYSA-N
XLogP3.39
TPSA137.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The IUPAC name of N-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (CID 71033480) is N-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-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)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4CO)c3)cnc2c(NC2CC(CN3CCCC(C)C3)=NS2)n1.
What is the InChIKey of N-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The InChIKey is VZNGGBLMYWZXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O2S/c1-18-4-3-7-36(12-18)15-22-8-26(41-35-22)34-27-28-30-11-24(38(28)13-19(2)32-27)20-10-31-37(14-20)16-25(40)33-23-5-6-29-9-21(23)17-39/h5-6,9-11,13-14,18,26,39H,3-4,7-8,12,15-17H2,1-2H3,(H,32,34)(H,29,33,40).
What are the key properties of N-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
N-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide has a molecular weight of 574.72 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)-4-pyridinyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 71033480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).