N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine

C25H26N8S2 — CID 71044850

IUPACN-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine
SMILESCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(CSc3ccccc3)N3CCCC3)ns2)n1
InChIInChI=1S/C25H26N8S2/c1-17-15-33-21(18-12-27-28-13-18)14-26-25(33)24(29-17)30-23-11-20(31-35-23)22(32-9-5-6-10-32)16-34-19-7-3-2-4-8-19/h2-4,7-8,11-15,22H,5-6,9-10,16H2,1H3,(H,27,28)(H,29,30)
InChIKeyCWXISHAWDYWJSX-UHFFFAOYSA-N
MW502.67 g/mol
LogP5.56
Rot. Bonds8

About N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine

N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine (PubChem CID 71044850) has the molecular formula C25H26N8S2 and a molecular weight of 502.67 g/mol. Its IUPAC name is N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine
PubChem CID71044850
Molecular FormulaC25H26N8S2
Molecular Weight502.67 g/mol
Exact Mass502.17
IUPAC NameN-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine
SMILESCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(CSc3ccccc3)N3CCCC3)ns2)n1
InChIInChI=1S/C25H26N8S2/c1-17-15-33-21(18-12-27-28-13-18)14-26-25(33)24(29-17)30-23-11-20(31-35-23)22(32-9-5-6-10-32)16-34-19-7-3-2-4-8-19/h2-4,7-8,11-15,22H,5-6,9-10,16H2,1H3,(H,27,28)(H,29,30)
InChIKeyCWXISHAWDYWJSX-UHFFFAOYSA-N
XLogP5.56
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine?
The IUPAC name of N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine (CID 71044850) is N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine.
What is the SMILES notation for N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine?
The canonical SMILES for N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine is Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(CSc3ccccc3)N3CCCC3)ns2)n1.
What is the InChIKey of N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine?
The InChIKey is CWXISHAWDYWJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8S2/c1-17-15-33-21(18-12-27-28-13-18)14-26-25(33)24(29-17)30-23-11-20(31-35-23)22(32-9-5-6-10-32)16-34-19-7-3-2-4-8-19/h2-4,7-8,11-15,22H,5-6,9-10,16H2,1H3,(H,27,28)(H,29,30).
What are the key properties of N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine?
N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine has a molecular weight of 502.67 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(2-phenylsulfanyl-1-pyrrolidin-1-ylethyl)-1,2-thiazol-5-amine is sourced from PubChem (CID 71044850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).