[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone

C25H26N4O2 — CID 162633644

IUPAC[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
SMILESO=C(c1cnc(Nc2ccccc2)nc1)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C25H26N4O2/c30-23(19-14-26-24(27-15-19)28-21-11-5-2-6-12-21)29-16-18-8-7-13-25(31,22(18)17-29)20-9-3-1-4-10-20/h1-6,9-12,14-15,18,22,31H,7-8,13,16-17H2,(H,26,27,28)/t18-,22+,25+/m0/s1
InChIKeyUAQXJAYTNDJESO-QRJOEMBSSA-N
MW414.51 g/mol
LogP3.98
Rot. Bonds4

About [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone

[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone (PubChem CID 162633644) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
PubChem CID162633644
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
SMILESO=C(c1cnc(Nc2ccccc2)nc1)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C25H26N4O2/c30-23(19-14-26-24(27-15-19)28-21-11-5-2-6-12-21)29-16-18-8-7-13-25(31,22(18)17-29)20-9-3-1-4-10-20/h1-6,9-12,14-15,18,22,31H,7-8,13,16-17H2,(H,26,27,28)/t18-,22+,25+/m0/s1
InChIKeyUAQXJAYTNDJESO-QRJOEMBSSA-N
XLogP3.98
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone with MolForge

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Related Compounds

[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone
CID 135094498
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 162636432
3-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 162628912
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 135087399
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135096939
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 135088980
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 162638087
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 157016122
(2-anilinopyrimidin-5-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56740872
(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133291
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 135106968
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 135116955

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone?
The IUPAC name of [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone (CID 162633644) is [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone?
The canonical SMILES for [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone is O=C(c1cnc(Nc2ccccc2)nc1)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1.
What is the InChIKey of [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone?
The InChIKey is UAQXJAYTNDJESO-QRJOEMBSSA-N. The full InChI is InChI=1S/C25H26N4O2/c30-23(19-14-26-24(27-15-19)28-21-11-5-2-6-12-21)29-16-18-8-7-13-25(31,22(18)17-29)20-9-3-1-4-10-20/h1-6,9-12,14-15,18,22,31H,7-8,13,16-17H2,(H,26,27,28)/t18-,22+,25+/m0/s1.
What are the key properties of [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone?
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone has a molecular weight of 414.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone is sourced from PubChem (CID 162633644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).