2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol

C29H30F2N10OS — CID 59503556

IUPAC2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol
SMILESCc1cn2c(-c3cnn(Cc4nc5c(F)c(F)ccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCC(CCO)CC3)ns2)n1
InChIInChI=1S/C29H30F2N10OS/c1-17-13-41-23(19-11-33-40(14-19)16-24-35-22-3-2-21(30)26(31)27(22)36-24)12-32-29(41)28(34-17)37-25-10-20(38-43-25)15-39-7-4-18(5-8-39)6-9-42/h2-3,10-14,18,42H,4-9,15-16H2,1H3,(H,34,37)(H,35,36)
InChIKeyWZPBPZSFTRLICA-UHFFFAOYSA-N
MW604.69 g/mol
LogP4.90
Rot. Bonds9

About 2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol

2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol (PubChem CID 59503556) has the molecular formula C29H30F2N10OS and a molecular weight of 604.69 g/mol. Its IUPAC name is 2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol
PubChem CID59503556
Molecular FormulaC29H30F2N10OS
Molecular Weight604.69 g/mol
Exact Mass604.23
IUPAC Name2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol
SMILESCc1cn2c(-c3cnn(Cc4nc5c(F)c(F)ccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCC(CCO)CC3)ns2)n1
InChIInChI=1S/C29H30F2N10OS/c1-17-13-41-23(19-11-33-40(14-19)16-24-35-22-3-2-21(30)26(31)27(22)36-24)12-32-29(41)28(34-17)37-25-10-20(38-43-25)15-39-7-4-18(5-8-39)6-9-42/h2-3,10-14,18,42H,4-9,15-16H2,1H3,(H,34,37)(H,35,36)
InChIKeyWZPBPZSFTRLICA-UHFFFAOYSA-N
XLogP4.90
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol (CID 59503556) is 2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol is Cc1cn2c(-c3cnn(Cc4nc5c(F)c(F)ccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCC(CCO)CC3)ns2)n1.
What is the InChIKey of 2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol?
The InChIKey is WZPBPZSFTRLICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N10OS/c1-17-13-41-23(19-11-33-40(14-19)16-24-35-22-3-2-21(30)26(31)27(22)36-24)12-32-29(41)28(34-17)37-25-10-20(38-43-25)15-39-7-4-18(5-8-39)6-9-42/h2-3,10-14,18,42H,4-9,15-16H2,1H3,(H,34,37)(H,35,36).
What are the key properties of 2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol?
2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol has a molecular weight of 604.69 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 59503556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).