(4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine

C20H23N5 — CID 67362002

IUPAC(4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine
SMILESc1cc(-c2cnc(N[C@H]3CCN4CCC[C@@H]3C4)nc2)c2cc[nH]c2c1
InChIInChI=1S/C20H23N5/c1-4-16(17-6-8-21-19(17)5-1)15-11-22-20(23-12-15)24-18-7-10-25-9-2-3-14(18)13-25/h1,4-6,8,11-12,14,18,21H,2-3,7,9-10,13H2,(H,22,23,24)/t14-,18+/m1/s1
InChIKeyPALRDUGMTRLJST-KDOFPFPSSA-N
MW333.44 g/mol
LogP3.52
Rot. Bonds3

About (4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine

(4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine (PubChem CID 67362002) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is (4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine.

Molecular Properties

Compound Name(4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine
PubChem CID67362002
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name(4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine
SMILESc1cc(-c2cnc(N[C@H]3CCN4CCC[C@@H]3C4)nc2)c2cc[nH]c2c1
InChIInChI=1S/C20H23N5/c1-4-16(17-6-8-21-19(17)5-1)15-11-22-20(23-12-15)24-18-7-10-25-9-2-3-14(18)13-25/h1,4-6,8,11-12,14,18,21H,2-3,7,9-10,13H2,(H,22,23,24)/t14-,18+/m1/s1
InChIKeyPALRDUGMTRLJST-KDOFPFPSSA-N
XLogP3.52
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine?
The IUPAC name of (4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine (CID 67362002) is (4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine.
What is the SMILES notation for (4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine?
The canonical SMILES for (4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine is c1cc(-c2cnc(N[C@H]3CCN4CCC[C@@H]3C4)nc2)c2cc[nH]c2c1.
What is the InChIKey of (4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine?
The InChIKey is PALRDUGMTRLJST-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H23N5/c1-4-16(17-6-8-21-19(17)5-1)15-11-22-20(23-12-15)24-18-7-10-25-9-2-3-14(18)13-25/h1,4-6,8,11-12,14,18,21H,2-3,7,9-10,13H2,(H,22,23,24)/t14-,18+/m1/s1.
What are the key properties of (4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine?
(4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine has a molecular weight of 333.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine is sourced from PubChem (CID 67362002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).