7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine

C24H29FN6O3S — CID 71113895

IUPAC7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCS(=O)(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIInChI=1S/C24H29FN6O3S/c1-35(32,33)31-9-4-16(5-10-31)19-3-2-17(12-20(19)25)21-13-22-23(28-7-6-27-22)24(30-21)29-15-18-14-26-8-11-34-18/h2-3,6-7,12-13,16,18,26H,4-5,8-11,14-15H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyPCEDTTMLXHLGED-SFHVURJKSA-N
MW500.60 g/mol
LogP2.37
Rot. Bonds6

About 7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine

7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine (PubChem CID 71113895) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is 7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

Compound Name7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
PubChem CID71113895
Molecular FormulaC24H29FN6O3S
Molecular Weight500.60 g/mol
Exact Mass500.20
IUPAC Name7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCS(=O)(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIInChI=1S/C24H29FN6O3S/c1-35(32,33)31-9-4-16(5-10-31)19-3-2-17(12-20(19)25)21-13-22-23(28-7-6-27-22)24(30-21)29-15-18-14-26-8-11-34-18/h2-3,6-7,12-13,16,18,26H,4-5,8-11,14-15H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyPCEDTTMLXHLGED-SFHVURJKSA-N
XLogP2.37
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine?
The IUPAC name of 7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine (CID 71113895) is 7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine.
What is the SMILES notation for 7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine?
The canonical SMILES for 7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine is CS(=O)(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1.
What is the InChIKey of 7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine?
The InChIKey is PCEDTTMLXHLGED-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-35(32,33)31-9-4-16(5-10-31)19-3-2-17(12-20(19)25)21-13-22-23(28-7-6-27-22)24(30-21)29-15-18-14-26-8-11-34-18/h2-3,6-7,12-13,16,18,26H,4-5,8-11,14-15H2,1H3,(H,29,30)/t18-/m0/s1.
What are the key properties of 7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine?
7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 500.60 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 71113895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).