7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C25H25N5O2 — CID 155558571

IUPAC7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CCN(C[C@H]2CO2)C1
InChIInChI=1S/C25H25N5O2/c26-24-23-22(17-6-8-20(9-7-17)32-19-4-2-1-3-5-19)14-30(25(23)28-16-27-24)18-10-11-29(12-18)13-21-15-31-21/h1-9,14,16,18,21H,10-13,15H2,(H2,26,27,28)/t18-,21-/m0/s1
InChIKeyNPMROHQFXQYASJ-RXVVDRJESA-N
MW427.51 g/mol
LogP4.12
Rot. Bonds6

About 7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155558571) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155558571
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CCN(C[C@H]2CO2)C1
InChIInChI=1S/C25H25N5O2/c26-24-23-22(17-6-8-20(9-7-17)32-19-4-2-1-3-5-19)14-30(25(23)28-16-27-24)18-10-11-29(12-18)13-21-15-31-21/h1-9,14,16,18,21H,10-13,15H2,(H2,26,27,28)/t18-,21-/m0/s1
InChIKeyNPMROHQFXQYASJ-RXVVDRJESA-N
XLogP4.12
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155529680
7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155513036
CID 156857237
CID 156857237
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
7-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736348
1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one
CID 162353914
4-[4-amino-7-[1-(2-hydroxyethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 18792918
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155526960
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 71208910

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 155558571) is 7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CCN(C[C@H]2CO2)C1.
What is the InChIKey of 7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NPMROHQFXQYASJ-RXVVDRJESA-N. The full InChI is InChI=1S/C25H25N5O2/c26-24-23-22(17-6-8-20(9-7-17)32-19-4-2-1-3-5-19)14-30(25(23)28-16-27-24)18-10-11-29(12-18)13-21-15-31-21/h1-9,14,16,18,21H,10-13,15H2,(H2,26,27,28)/t18-,21-/m0/s1.
What are the key properties of 7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 427.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155558571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).