2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine

C21H25N5 — CID 77301969

IUPAC2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC1C(Nc2ncc(-c3ccc4c(ccn4C)c3)cn2)C2CCN1CC2
InChIInChI=1S/C21H25N5/c1-14-20(15-6-9-26(14)10-7-15)24-21-22-12-18(13-23-21)16-3-4-19-17(11-16)5-8-25(19)2/h3-5,8,11-15,20H,6-7,9-10H2,1-2H3,(H,22,23,24)
InChIKeyATZJVPXRQZIWLE-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.53
Rot. Bonds3

About 2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine

2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 77301969) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID77301969
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC1C(Nc2ncc(-c3ccc4c(ccn4C)c3)cn2)C2CCN1CC2
InChIInChI=1S/C21H25N5/c1-14-20(15-6-9-26(14)10-7-15)24-21-22-12-18(13-23-21)16-3-4-19-17(11-16)5-8-25(19)2/h3-5,8,11-15,20H,6-7,9-10H2,1-2H3,(H,22,23,24)
InChIKeyATZJVPXRQZIWLE-UHFFFAOYSA-N
XLogP3.53
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 77301969) is 2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is CC1C(Nc2ncc(-c3ccc4c(ccn4C)c3)cn2)C2CCN1CC2.
What is the InChIKey of 2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ATZJVPXRQZIWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-14-20(15-6-9-26(14)10-7-15)24-21-22-12-18(13-23-21)16-3-4-19-17(11-16)5-8-25(19)2/h3-5,8,11-15,20H,6-7,9-10H2,1-2H3,(H,22,23,24).
What are the key properties of 2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 347.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 77301969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).