7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine

C24H30FN7O3S — CID 78012300

IUPAC7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine
SMILESCCS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NCC4CNCCO4)n3)cc2F)CC1
InChIInChI=1S/C24H30FN7O3S/c1-2-36(33,34)32-10-8-31(9-11-32)22-4-3-17(13-19(22)25)20-14-21-23(28-6-5-27-21)24(30-20)29-16-18-15-26-7-12-35-18/h3-6,13-14,18,26H,2,7-12,15-16H2,1H3,(H,29,30)
InChIKeyIMMWUEAQAXHTBU-UHFFFAOYSA-N
MW515.62 g/mol
LogP1.70
Rot. Bonds7

About 7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine

7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine (PubChem CID 78012300) has the molecular formula C24H30FN7O3S and a molecular weight of 515.62 g/mol. Its IUPAC name is 7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

Compound Name7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine
PubChem CID78012300
Molecular FormulaC24H30FN7O3S
Molecular Weight515.62 g/mol
Exact Mass515.21
IUPAC Name7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine
SMILESCCS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NCC4CNCCO4)n3)cc2F)CC1
InChIInChI=1S/C24H30FN7O3S/c1-2-36(33,34)32-10-8-31(9-11-32)22-4-3-17(13-19(22)25)20-14-21-23(28-6-5-27-21)24(30-20)29-16-18-15-26-7-12-35-18/h3-6,13-14,18,26H,2,7-12,15-16H2,1H3,(H,29,30)
InChIKeyIMMWUEAQAXHTBU-UHFFFAOYSA-N
XLogP1.70
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine?
The IUPAC name of 7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine (CID 78012300) is 7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine.
What is the SMILES notation for 7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine?
The canonical SMILES for 7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine is CCS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NCC4CNCCO4)n3)cc2F)CC1.
What is the InChIKey of 7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine?
The InChIKey is IMMWUEAQAXHTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O3S/c1-2-36(33,34)32-10-8-31(9-11-32)22-4-3-17(13-19(22)25)20-14-21-23(28-6-5-27-21)24(30-20)29-16-18-15-26-7-12-35-18/h3-6,13-14,18,26H,2,7-12,15-16H2,1H3,(H,29,30).
What are the key properties of 7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine?
7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 515.62 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluorophenyl]-N-(morpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 78012300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).