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

C28H28F2N10S — CID 59503567

IUPAC3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
SMILESCc1cn2c(-c3cnn(Cc4nc5c(F)c(F)ccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCCCC3)ns2)n1
InChIInChI=1S/C28H28F2N10S/c1-17-13-40-22(18-11-32-39(14-18)16-23-34-21-7-6-20(29)25(30)26(21)35-23)12-31-28(40)27(33-17)36-24-10-19(37-41-24)15-38-8-4-2-3-5-9-38/h6-7,10-14H,2-5,8-9,15-16H2,1H3,(H,33,36)(H,34,35)
InChIKeyCAGNJUWBRKIPQD-UHFFFAOYSA-N
MW574.67 g/mol
LogP5.68
Rot. Bonds7

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

3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (PubChem CID 59503567) has the molecular formula C28H28F2N10S and a molecular weight of 574.67 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
PubChem CID59503567
Molecular FormulaC28H28F2N10S
Molecular Weight574.67 g/mol
Exact Mass574.22
IUPAC Name3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
SMILESCc1cn2c(-c3cnn(Cc4nc5c(F)c(F)ccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCCCC3)ns2)n1
InChIInChI=1S/C28H28F2N10S/c1-17-13-40-22(18-11-32-39(14-18)16-23-34-21-7-6-20(29)25(30)26(21)35-23)12-31-28(40)27(33-17)36-24-10-19(37-41-24)15-38-8-4-2-3-5-9-38/h6-7,10-14H,2-5,8-9,15-16H2,1H3,(H,33,36)(H,34,35)
InChIKeyCAGNJUWBRKIPQD-UHFFFAOYSA-N
XLogP5.68
TPSA104.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The IUPAC name of 3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (CID 59503567) is 3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The canonical SMILES for 3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine is Cc1cn2c(-c3cnn(Cc4nc5c(F)c(F)ccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCCCC3)ns2)n1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The InChIKey is CAGNJUWBRKIPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N10S/c1-17-13-40-22(18-11-32-39(14-18)16-23-34-21-7-6-20(29)25(30)26(21)35-23)12-31-28(40)27(33-17)36-24-10-19(37-41-24)15-38-8-4-2-3-5-9-38/h6-7,10-14H,2-5,8-9,15-16H2,1H3,(H,33,36)(H,34,35).
What are the key properties of 3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine has a molecular weight of 574.67 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 59503567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).