2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone

C25H27N5O3 — CID 158127254

IUPAC2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone
SMILESNc1ncc(-c2ccccc2)nc1C(=O)Cc1cnccc1[C@H]1C[C@@H](N)[C@@]2(O)CCC[C@H]2O1
InChIInChI=1S/C25H27N5O3/c26-21-12-20(33-22-7-4-9-25(21,22)32)17-8-10-28-13-16(17)11-19(31)23-24(27)29-14-18(30-23)15-5-2-1-3-6-15/h1-3,5-6,8,10,13-14,20-22,32H,4,7,9,11-12,26H2,(H2,27,29)/t20-,21-,22-,25+/m1/s1
InChIKeyFSIKSDDVABAEBR-XAISMOLKSA-N
MW445.52 g/mol
LogP2.62
Rot. Bonds5

About 2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone

2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone (PubChem CID 158127254) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone
PubChem CID158127254
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone
SMILESNc1ncc(-c2ccccc2)nc1C(=O)Cc1cnccc1[C@H]1C[C@@H](N)[C@@]2(O)CCC[C@H]2O1
InChIInChI=1S/C25H27N5O3/c26-21-12-20(33-22-7-4-9-25(21,22)32)17-8-10-28-13-16(17)11-19(31)23-24(27)29-14-18(30-23)15-5-2-1-3-6-15/h1-3,5-6,8,10,13-14,20-22,32H,4,7,9,11-12,26H2,(H2,27,29)/t20-,21-,22-,25+/m1/s1
InChIKeyFSIKSDDVABAEBR-XAISMOLKSA-N
XLogP2.62
TPSA137.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone
CID 158645013
2-[4-[(2R,4S,5S,6R)-4-amino-6-tert-butyl-5-hydroxyoxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone
CID 160847726
2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 162166825
1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
CID 147092540
1-(3-amino-6-phenylpyrazin-2-yl)-2-(4-morpholin-4-yl-3-pyridinyl)ethanone
CID 167691905
5-amino-N-[4-(4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 123325471
2-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-1-(3-amino-6-pyridin-3-ylpyrazin-2-yl)ethanone
CID 147607647
3-amino-N-[4-(4-amino-6-cyclopropyl-5-hydroxyoxan-2-yl)-3-pyridinyl]-6-phenylpyrazine-2-carboxamide
CID 77240993
tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate
CID 162161129
1-[3-amino-6-(3-chlorophenyl)pyrazin-2-yl]-2-(4-morpholin-4-yl-3-pyridinyl)ethanone
CID 167618356
benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate
CID 167545975
(2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid
CID 167698926

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone?
The IUPAC name of 2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone (CID 158127254) is 2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone?
The canonical SMILES for 2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone is Nc1ncc(-c2ccccc2)nc1C(=O)Cc1cnccc1[C@H]1C[C@@H](N)[C@@]2(O)CCC[C@H]2O1.
What is the InChIKey of 2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone?
The InChIKey is FSIKSDDVABAEBR-XAISMOLKSA-N. The full InChI is InChI=1S/C25H27N5O3/c26-21-12-20(33-22-7-4-9-25(21,22)32)17-8-10-28-13-16(17)11-19(31)23-24(27)29-14-18(30-23)15-5-2-1-3-6-15/h1-3,5-6,8,10,13-14,20-22,32H,4,7,9,11-12,26H2,(H2,27,29)/t20-,21-,22-,25+/m1/s1.
What are the key properties of 2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone?
2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone has a molecular weight of 445.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone is sourced from PubChem (CID 158127254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).