N-[3-(hydroxymethyl)-4-pyridinyl]-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

C28H32N10O2S — CID 59503720

IUPACN-[3-(hydroxymethyl)-4-pyridinyl]-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)Nc4ccncc4CO)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIInChI=1S/C28H32N10O2S/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/h5-6,8-11,13-14,18,39H,3-4,7,12,15-17H2,1-2H3,(H,32,34)(H,29,33,40)
InChIKeyPMYKHGHTFREFRA-UHFFFAOYSA-N
MW572.70 g/mol
LogP3.86
Rot. Bonds9

About N-[3-(hydroxymethyl)-4-pyridinyl]-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)-4-pyridinyl]-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 59503720) has the molecular formula C28H32N10O2S and a molecular weight of 572.70 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-4-pyridinyl]-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)-4-pyridinyl]-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 CID59503720
Molecular FormulaC28H32N10O2S
Molecular Weight572.70 g/mol
Exact Mass572.24
IUPAC NameN-[3-(hydroxymethyl)-4-pyridinyl]-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)Nc4ccncc4CO)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIInChI=1S/C28H32N10O2S/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/h5-6,8-11,13-14,18,39H,3-4,7,12,15-17H2,1-2H3,(H,32,34)(H,29,33,40)
InChIKeyPMYKHGHTFREFRA-UHFFFAOYSA-N
XLogP3.86
TPSA138.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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]-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]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (CID 59503720) is N-[3-(hydroxymethyl)-4-pyridinyl]-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)-4-pyridinyl]-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)-4-pyridinyl]-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)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]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The InChIKey is PMYKHGHTFREFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O2S/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/h5-6,8-11,13-14,18,39H,3-4,7,12,15-17H2,1-2H3,(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]-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]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide has a molecular weight of 572.70 g/mol, XLogP of 3.86, 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]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 59503720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).