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4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

C21H28N6O2 — CID 146112046

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1c(CN[C@H]2CN(c3ccnc(N(C)C)n3)C[C@H]2OC)ccc2[nH]ccc12
InChIInChI=1S/C21H28N6O2/c1-26(2)21-23-10-8-19(25-21)27-12-17(18(13-27)28-3)24-11-14-5-6-16-15(7-9-22-16)20(14)29-4/h5-10,17-18,22,24H,11-13H2,1-4H3/t17-,18+/m0/s1
InChIKeyQEEJONJBGZLMMD-ZWKOTPCHSA-N
MW396.50 g/mol
LogP2.03
Rot. Bonds7

About 4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 146112046) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID146112046
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1c(CN[C@H]2CN(c3ccnc(N(C)C)n3)C[C@H]2OC)ccc2[nH]ccc12
InChIInChI=1S/C21H28N6O2/c1-26(2)21-23-10-8-19(25-21)27-12-17(18(13-27)28-3)24-11-14-5-6-16-15(7-9-22-16)20(14)29-4/h5-10,17-18,22,24H,11-13H2,1-4H3/t17-,18+/m0/s1
InChIKeyQEEJONJBGZLMMD-ZWKOTPCHSA-N
XLogP2.03
TPSA78.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 146112046) is 4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is COc1c(CN[C@H]2CN(c3ccnc(N(C)C)n3)C[C@H]2OC)ccc2[nH]ccc12.
What is the InChIKey of 4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is QEEJONJBGZLMMD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-26(2)21-23-10-8-19(25-21)27-12-17(18(13-27)28-3)24-11-14-5-6-16-15(7-9-22-16)20(14)29-4/h5-10,17-18,22,24H,11-13H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of 4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 396.50 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 146112046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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