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

C20H21N7O — CID 155513036

IUPAC7-[(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
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)cn2[C@H]1CCN(C[C@@H]2CO2)C1
InChIInChI=1S/C20H21N7O/c21-18-17-16(13-5-12-1-3-22-19(12)23-6-13)9-27(20(17)25-11-24-18)14-2-4-26(7-14)8-15-10-28-15/h1,3,5-6,9,11,14-15H,2,4,7-8,10H2,(H,22,23)(H2,21,24,25)/t14-,15+/m0/s1
InChIKeyASFGLMDMVUGGLW-LSDHHAIUSA-N
MW375.44 g/mol
LogP2.20
Rot. Bonds4

About 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

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 (PubChem CID 155513036) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID155513036
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name7-[(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
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)cn2[C@H]1CCN(C[C@@H]2CO2)C1
InChIInChI=1S/C20H21N7O/c21-18-17-16(13-5-12-1-3-22-19(12)23-6-13)9-27(20(17)25-11-24-18)14-2-4-26(7-14)8-15-10-28-15/h1,3,5-6,9,11,14-15H,2,4,7-8,10H2,(H,22,23)(H2,21,24,25)/t14-,15+/m0/s1
InChIKeyASFGLMDMVUGGLW-LSDHHAIUSA-N
XLogP2.20
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)cn2[C@H]1CCN(C[C@@H]2CO2)C1.
What is the InChIKey of 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?
The InChIKey is ASFGLMDMVUGGLW-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H21N7O/c21-18-17-16(13-5-12-1-3-22-19(12)23-6-13)9-27(20(17)25-11-24-18)14-2-4-26(7-14)8-15-10-28-15/h1,3,5-6,9,11,14-15H,2,4,7-8,10H2,(H,22,23)(H2,21,24,25)/t14-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 375.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155513036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).