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

C26H29N5O3 — CID 158645013

IUPAC2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone
SMILESC[C@]1(O)C(C2CC2)O[C@H](c2ccncc2CC(=O)c2nc(-c3ccccc3)cnc2N)C[C@@H]1N
InChIInChI=1S/C26H29N5O3/c1-26(33)22(27)12-21(34-24(26)16-7-8-16)18-9-10-29-13-17(18)11-20(32)23-25(28)30-14-19(31-23)15-5-3-2-4-6-15/h2-6,9-10,13-14,16,21-22,24,33H,7-8,11-12,27H2,1H3,(H2,28,30)/t21-,22-,24?,26+/m0/s1
InChIKeyIAVWHOSFIBXSNK-NHTGELHBSA-N
MW459.55 g/mol
LogP2.86
Rot. Bonds6

About 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

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 (PubChem CID 158645013) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone
PubChem CID158645013
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone
SMILESC[C@]1(O)C(C2CC2)O[C@H](c2ccncc2CC(=O)c2nc(-c3ccccc3)cnc2N)C[C@@H]1N
InChIInChI=1S/C26H29N5O3/c1-26(33)22(27)12-21(34-24(26)16-7-8-16)18-9-10-29-13-17(18)11-20(32)23-25(28)30-14-19(31-23)15-5-3-2-4-6-15/h2-6,9-10,13-14,16,21-22,24,33H,7-8,11-12,27H2,1H3,(H2,28,30)/t21-,22-,24?,26+/m0/s1
InChIKeyIAVWHOSFIBXSNK-NHTGELHBSA-N
XLogP2.86
TPSA137.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
3-amino-N-[4-(4-amino-6-cyclopropyl-5-hydroxyoxan-2-yl)-3-pyridinyl]-6-phenylpyrazine-2-carboxamide
CID 77240993
1-(3-amino-6-phenylpyrazin-2-yl)-2-(4-morpholin-4-yl-3-pyridinyl)ethanone
CID 167691905
2-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-1-(3-amino-6-pyridin-3-ylpyrazin-2-yl)ethanone
CID 147607647
1-(3-amino-6-phenylpyrazin-2-yl)ethanone
CID 58840776
1-[3-amino-6-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 158498912
1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 160852286
tert-butyl N-[6-(3-amino-4-pyridinyl)-2-cyclopropyl-3-hydroxy-3-methyloxan-4-yl]carbamate
CID 77241039
1-[3-amino-6-(3-chlorophenyl)pyrazin-2-yl]-2-(4-morpholin-4-yl-3-pyridinyl)ethanone
CID 167618356
(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-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(O)C(C2CC2)O[C@H](c2ccncc2CC(=O)c2nc(-c3ccccc3)cnc2N)C[C@@H]1N.
What is the InChIKey of 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?
The InChIKey is IAVWHOSFIBXSNK-NHTGELHBSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-26(33)22(27)12-21(34-24(26)16-7-8-16)18-9-10-29-13-17(18)11-20(32)23-25(28)30-14-19(31-23)15-5-3-2-4-6-15/h2-6,9-10,13-14,16,21-22,24,33H,7-8,11-12,27H2,1H3,(H2,28,30)/t21-,22-,24?,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.55 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158645013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).