3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine

C27H27F2N11S — CID 59503522

IUPAC3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine
SMILESCc1cn2c(Nc3cnn(Cc4nc5c(F)c(F)ccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIInChI=1S/C27H27F2N11S/c1-16-12-40-22(33-18-10-31-39(14-18)15-21-34-20-6-5-19(28)24(29)25(20)35-21)11-30-27(40)26(32-16)36-23-9-17(37-41-23)13-38-7-3-2-4-8-38/h5-6,9-12,14,33H,2-4,7-8,13,15H2,1H3,(H,32,36)(H,34,35)
InChIKeyYOCRDBPZNPNWNW-UHFFFAOYSA-N
MW575.65 g/mol
LogP5.37
Rot. Bonds8

About 3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine

3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine (PubChem CID 59503522) has the molecular formula C27H27F2N11S and a molecular weight of 575.65 g/mol. Its IUPAC name is 3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine.

Molecular Properties

Compound Name3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine
PubChem CID59503522
Molecular FormulaC27H27F2N11S
Molecular Weight575.65 g/mol
Exact Mass575.21
IUPAC Name3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine
SMILESCc1cn2c(Nc3cnn(Cc4nc5c(F)c(F)ccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIInChI=1S/C27H27F2N11S/c1-16-12-40-22(33-18-10-31-39(14-18)15-21-34-20-6-5-19(28)24(29)25(20)35-21)11-30-27(40)26(32-16)36-23-9-17(37-41-23)13-38-7-3-2-4-8-38/h5-6,9-12,14,33H,2-4,7-8,13,15H2,1H3,(H,32,36)(H,34,35)
InChIKeyYOCRDBPZNPNWNW-UHFFFAOYSA-N
XLogP5.37
TPSA116.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine?
The IUPAC name of 3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine (CID 59503522) is 3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine.
What is the SMILES notation for 3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine?
The canonical SMILES for 3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine is Cc1cn2c(Nc3cnn(Cc4nc5c(F)c(F)ccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1.
What is the InChIKey of 3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine?
The InChIKey is YOCRDBPZNPNWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N11S/c1-16-12-40-22(33-18-10-31-39(14-18)15-21-34-20-6-5-19(28)24(29)25(20)35-21)11-30-27(40)26(32-16)36-23-9-17(37-41-23)13-38-7-3-2-4-8-38/h5-6,9-12,14,33H,2-4,7-8,13,15H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine?
3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine has a molecular weight of 575.65 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methyl-8-N-[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]imidazo[1,2-a]pyrazine-3,8-diamine is sourced from PubChem (CID 59503522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).