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

C17H21N7O — CID 58395744

IUPAC4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCN[C@@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@H]1OC
InChIInChI=1S/C17H21N7O/c1-19-12-8-24(9-14(12)25-2)13-4-6-20-16-15(13)10(7-22-16)11-3-5-21-17(18)23-11/h3-7,12,14,19H,8-9H2,1-2H3,(H,20,22)(H2,18,21,23)/t12-,14-/m1/s1
InChIKeyAAJUWZNIIVODGD-TZMCWYRMSA-N
MW339.40 g/mol
LogP1.03
Rot. Bonds4

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

4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 58395744) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID58395744
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCN[C@@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@H]1OC
InChIInChI=1S/C17H21N7O/c1-19-12-8-24(9-14(12)25-2)13-4-6-20-16-15(13)10(7-22-16)11-3-5-21-17(18)23-11/h3-7,12,14,19H,8-9H2,1-2H3,(H,20,22)(H2,18,21,23)/t12-,14-/m1/s1
InChIKeyAAJUWZNIIVODGD-TZMCWYRMSA-N
XLogP1.03
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 58395744) is 4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is CN[C@@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@H]1OC.
What is the InChIKey of 4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is AAJUWZNIIVODGD-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H21N7O/c1-19-12-8-24(9-14(12)25-2)13-4-6-20-16-15(13)10(7-22-16)11-3-5-21-17(18)23-11/h3-7,12,14,19H,8-9H2,1-2H3,(H,20,22)(H2,18,21,23)/t12-,14-/m1/s1.
What are the key properties of 4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 339.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 58395744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).