N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine

C29H30F2N10S — CID 59503489

IUPACN-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine
SMILESCc1cn2c(-c3cnn(Cc4nc5c(F)c(F)ccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCC(C)(C)C3)ns2)n1
InChIInChI=1S/C29H30F2N10S/c1-17-12-41-22(18-10-33-40(13-18)15-23-35-21-6-5-20(30)25(31)26(21)36-23)11-32-28(41)27(34-17)37-24-9-19(38-42-24)14-39-8-4-7-29(2,3)16-39/h5-6,9-13H,4,7-8,14-16H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyVYNMDRVOLIKOFC-UHFFFAOYSA-N
MW588.69 g/mol
LogP5.93
Rot. Bonds7

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

N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine (PubChem CID 59503489) has the molecular formula C29H30F2N10S and a molecular weight of 588.69 g/mol. Its IUPAC name is N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine
PubChem CID59503489
Molecular FormulaC29H30F2N10S
Molecular Weight588.69 g/mol
Exact Mass588.23
IUPAC NameN-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine
SMILESCc1cn2c(-c3cnn(Cc4nc5c(F)c(F)ccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCC(C)(C)C3)ns2)n1
InChIInChI=1S/C29H30F2N10S/c1-17-12-41-22(18-10-33-40(13-18)15-23-35-21-6-5-20(30)25(31)26(21)36-23)11-32-28(41)27(34-17)37-24-9-19(38-42-24)14-39-8-4-7-29(2,3)16-39/h5-6,9-13H,4,7-8,14-16H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyVYNMDRVOLIKOFC-UHFFFAOYSA-N
XLogP5.93
TPSA104.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine?
The IUPAC name of N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine (CID 59503489) is N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine.
What is the SMILES notation for N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine?
The canonical SMILES for N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine is Cc1cn2c(-c3cnn(Cc4nc5c(F)c(F)ccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCC(C)(C)C3)ns2)n1.
What is the InChIKey of N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine?
The InChIKey is VYNMDRVOLIKOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N10S/c1-17-12-41-22(18-10-33-40(13-18)15-23-35-21-6-5-20(30)25(31)26(21)36-23)11-32-28(41)27(34-17)37-24-9-19(38-42-24)14-39-8-4-7-29(2,3)16-39/h5-6,9-13H,4,7-8,14-16H2,1-3H3,(H,34,37)(H,35,36).
What are the key properties of N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine?
N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine has a molecular weight of 588.69 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine is sourced from PubChem (CID 59503489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).