2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone

C25H28F2N6O3 — CID 71113849

IUPAC2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
SMILESCc1cc(-c2cc3nccnc3c(NC[C@@H]3CN(C(=O)C(F)F)CCO3)n2)ccc1N1CCOCC1
InChIInChI=1S/C25H28F2N6O3/c1-16-12-17(2-3-21(16)32-6-9-35-10-7-32)19-13-20-22(29-5-4-28-20)24(31-19)30-14-18-15-33(8-11-36-18)25(34)23(26)27/h2-5,12-13,18,23H,6-11,14-15H2,1H3,(H,30,31)/t18-/m1/s1
InChIKeyKYNRPJJNLGTBCN-GOSISDBHSA-N
MW498.53 g/mol
LogP2.74
Rot. Bonds6

About 2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone

2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone (PubChem CID 71113849) has the molecular formula C25H28F2N6O3 and a molecular weight of 498.53 g/mol. Its IUPAC name is 2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
PubChem CID71113849
Molecular FormulaC25H28F2N6O3
Molecular Weight498.53 g/mol
Exact Mass498.22
IUPAC Name2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
SMILESCc1cc(-c2cc3nccnc3c(NC[C@@H]3CN(C(=O)C(F)F)CCO3)n2)ccc1N1CCOCC1
InChIInChI=1S/C25H28F2N6O3/c1-16-12-17(2-3-21(16)32-6-9-35-10-7-32)19-13-20-22(29-5-4-28-20)24(31-19)30-14-18-15-33(8-11-36-18)25(34)23(26)27/h2-5,12-13,18,23H,6-11,14-15H2,1H3,(H,30,31)/t18-/m1/s1
InChIKeyKYNRPJJNLGTBCN-GOSISDBHSA-N
XLogP2.74
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone (CID 71113849) is 2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone is Cc1cc(-c2cc3nccnc3c(NC[C@@H]3CN(C(=O)C(F)F)CCO3)n2)ccc1N1CCOCC1.
What is the InChIKey of 2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone?
The InChIKey is KYNRPJJNLGTBCN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28F2N6O3/c1-16-12-17(2-3-21(16)32-6-9-35-10-7-32)19-13-20-22(29-5-4-28-20)24(31-19)30-14-18-15-33(8-11-36-18)25(34)23(26)27/h2-5,12-13,18,23H,6-11,14-15H2,1H3,(H,30,31)/t18-/m1/s1.
What are the key properties of 2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone?
2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone has a molecular weight of 498.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 71113849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).