1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone

C25H29N7O4 — CID 89095337

IUPAC1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone
SMILESNc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)ccc1O[C@@H]1CCN(C(=O)CO)C1
InChIInChI=1S/C25H29N7O4/c26-20-13-17(1-3-22(20)36-19-6-8-32(15-19)24(34)16-33)21-5-7-27-25(30-21)29-18-2-4-23(28-14-18)31-9-11-35-12-10-31/h1-5,7,13-14,19,33H,6,8-12,15-16,26H2,(H,27,29,30)/t19-/m1/s1
InChIKeyVFBPVFDTEKOIDL-LJQANCHMSA-N
MW491.55 g/mol
LogP1.67
Rot. Bonds7

About 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone

1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 89095337) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone
PubChem CID89095337
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone
SMILESNc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)ccc1O[C@@H]1CCN(C(=O)CO)C1
InChIInChI=1S/C25H29N7O4/c26-20-13-17(1-3-22(20)36-19-6-8-32(15-19)24(34)16-33)21-5-7-27-25(30-21)29-18-2-4-23(28-14-18)31-9-11-35-12-10-31/h1-5,7,13-14,19,33H,6,8-12,15-16,26H2,(H,27,29,30)/t19-/m1/s1
InChIKeyVFBPVFDTEKOIDL-LJQANCHMSA-N
XLogP1.67
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 70873736
2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66570879
N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide
CID 70864316
2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
CID 67115684
2-[1-(3-hydroxypropanoyl)azetidin-3-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 51357283
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114792
tert-butyl (3R)-3-[2-cyano-4-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 70912815
5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 56593541
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile
CID 121261933
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
CID 118537640

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone (CID 89095337) is 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone is Nc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)ccc1O[C@@H]1CCN(C(=O)CO)C1.
What is the InChIKey of 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is VFBPVFDTEKOIDL-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N7O4/c26-20-13-17(1-3-22(20)36-19-6-8-32(15-19)24(34)16-33)21-5-7-27-25(30-21)29-18-2-4-23(28-14-18)31-9-11-35-12-10-31/h1-5,7,13-14,19,33H,6,8-12,15-16,26H2,(H,27,29,30)/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone?
1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 491.55 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 89095337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).