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

C23H28FN7O3S — CID 90126639

IUPAC7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIInChI=1S/C23H28FN7O3S/c1-35(32,33)31-9-7-30(8-10-31)21-3-2-16(12-18(21)24)19-13-20-22(27-5-4-26-20)23(29-19)28-15-17-14-25-6-11-34-17/h2-5,12-13,17,25H,6-11,14-15H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyURWLZYRKQMJGBE-KRWDZBQOSA-N
MW501.59 g/mol
LogP1.31
Rot. Bonds6

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

7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine (PubChem CID 90126639) has the molecular formula C23H28FN7O3S and a molecular weight of 501.59 g/mol. Its IUPAC name is 7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

Compound Name7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
PubChem CID90126639
Molecular FormulaC23H28FN7O3S
Molecular Weight501.59 g/mol
Exact Mass501.20
IUPAC Name7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIInChI=1S/C23H28FN7O3S/c1-35(32,33)31-9-7-30(8-10-31)21-3-2-16(12-18(21)24)19-13-20-22(27-5-4-26-20)23(29-19)28-15-17-14-25-6-11-34-17/h2-5,12-13,17,25H,6-11,14-15H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyURWLZYRKQMJGBE-KRWDZBQOSA-N
XLogP1.31
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine?
The IUPAC name of 7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine (CID 90126639) is 7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine?
The canonical SMILES for 7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine is CS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1.
What is the InChIKey of 7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine?
The InChIKey is URWLZYRKQMJGBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28FN7O3S/c1-35(32,33)31-9-7-30(8-10-31)21-3-2-16(12-18(21)24)19-13-20-22(27-5-4-26-20)23(29-19)28-15-17-14-25-6-11-34-17/h2-5,12-13,17,25H,6-11,14-15H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of 7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine?
7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 501.59 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 90126639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).