1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone

C27H32F2N6O2 — CID 71113919

IUPAC1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
SMILESCCN1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CN(C(=O)C(F)F)CCO4)n3)cc2)CC1
InChIInChI=1S/C27H32F2N6O2/c1-2-34-11-7-19(8-12-34)18-3-5-20(6-4-18)22-15-23-24(31-10-9-30-23)26(33-22)32-16-21-17-35(13-14-37-21)27(36)25(28)29/h3-6,9-10,15,19,21,25H,2,7-8,11-14,16-17H2,1H3,(H,32,33)/t21-/m1/s1
InChIKeyNIGFZHSPIWTDSS-OAQYLSRUSA-N
MW510.59 g/mol
LogP3.80
Rot. Bonds7

About 1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone

1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone (PubChem CID 71113919) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
PubChem CID71113919
Molecular FormulaC27H32F2N6O2
Molecular Weight510.59 g/mol
Exact Mass510.26
IUPAC Name1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
SMILESCCN1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CN(C(=O)C(F)F)CCO4)n3)cc2)CC1
InChIInChI=1S/C27H32F2N6O2/c1-2-34-11-7-19(8-12-34)18-3-5-20(6-4-18)22-15-23-24(31-10-9-30-23)26(33-22)32-16-21-17-35(13-14-37-21)27(36)25(28)29/h3-6,9-10,15,19,21,25H,2,7-8,11-14,16-17H2,1H3,(H,32,33)/t21-/m1/s1
InChIKeyNIGFZHSPIWTDSS-OAQYLSRUSA-N
XLogP3.80
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone with MolForge

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Related Compounds

CID 71113742
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CID 44587857
CID 5328378
CID 5328378
CID 5328379
CID 5328379
CID 73386687
CID 73386687
CID 137635885
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CID 137653212
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CID 145971580
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CID 11496376
CID 11496376

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone (CID 71113919) is 1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone is CCN1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CN(C(=O)C(F)F)CCO4)n3)cc2)CC1.
What is the InChIKey of 1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?
The InChIKey is NIGFZHSPIWTDSS-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-2-34-11-7-19(8-12-34)18-3-5-20(6-4-18)22-15-23-24(31-10-9-30-23)26(33-22)32-16-21-17-35(13-14-37-21)27(36)25(28)29/h3-6,9-10,15,19,21,25H,2,7-8,11-14,16-17H2,1H3,(H,32,33)/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?
1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone has a molecular weight of 510.59 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone is sourced from PubChem (CID 71113919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).