4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C16H18N6O — CID 45102583

IUPAC4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCO[C@@H]1CCN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C1
InChIInChI=1S/C16H18N6O/c1-23-10-4-7-22(9-10)13-3-6-18-15-14(13)11(8-20-15)12-2-5-19-16(17)21-12/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,18,20)(H2,17,19,21)/t10-/m1/s1
InChIKeyDRJCUVTYWXKULX-SNVBAGLBSA-N
MW310.36 g/mol
LogP1.83
Rot. Bonds3

About 4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 45102583) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID45102583
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCO[C@@H]1CCN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C1
InChIInChI=1S/C16H18N6O/c1-23-10-4-7-22(9-10)13-3-6-18-15-14(13)11(8-20-15)12-2-5-19-16(17)21-12/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,18,20)(H2,17,19,21)/t10-/m1/s1
InChIKeyDRJCUVTYWXKULX-SNVBAGLBSA-N
XLogP1.83
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 45102583) is 4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is CO[C@@H]1CCN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C1.
What is the InChIKey of 4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is DRJCUVTYWXKULX-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18N6O/c1-23-10-4-7-22(9-10)13-3-6-18-15-14(13)11(8-20-15)12-2-5-19-16(17)21-12/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,18,20)(H2,17,19,21)/t10-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 310.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 45102583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).