8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine

C21H23ClN6 — CID 175994080

IUPAC8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine
SMILESClc1nccc2ccc(NC34CCC(CNc5ncccn5)(CC3)CC4)nc12
InChIInChI=1S/C21H23ClN6/c22-18-17-15(4-13-23-18)2-3-16(27-17)28-21-8-5-20(6-9-21,7-10-21)14-26-19-24-11-1-12-25-19/h1-4,11-13H,5-10,14H2,(H,27,28)(H,24,25,26)
InChIKeyFBKLRNQJRVDZOV-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.69
Rot. Bonds5

About 8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine

8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine (PubChem CID 175994080) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine.

Molecular Properties

Compound Name8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine
PubChem CID175994080
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine
SMILESClc1nccc2ccc(NC34CCC(CNc5ncccn5)(CC3)CC4)nc12
InChIInChI=1S/C21H23ClN6/c22-18-17-15(4-13-23-18)2-3-16(27-17)28-21-8-5-20(6-9-21,7-10-21)14-26-19-24-11-1-12-25-19/h1-4,11-13H,5-10,14H2,(H,27,28)(H,24,25,26)
InChIKeyFBKLRNQJRVDZOV-UHFFFAOYSA-N
XLogP4.69
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine?
The IUPAC name of 8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine (CID 175994080) is 8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine.
What is the SMILES notation for 8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine?
The canonical SMILES for 8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine is Clc1nccc2ccc(NC34CCC(CNc5ncccn5)(CC3)CC4)nc12.
What is the InChIKey of 8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine?
The InChIKey is FBKLRNQJRVDZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6/c22-18-17-15(4-13-23-18)2-3-16(27-17)28-21-8-5-20(6-9-21,7-10-21)14-26-19-24-11-1-12-25-19/h1-4,11-13H,5-10,14H2,(H,27,28)(H,24,25,26).
What are the key properties of 8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine?
8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine has a molecular weight of 394.91 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[4-[(pyrimidin-2-ylamino)methyl]-1-bicyclo[2.2.2]octanyl]-1,7-naphthyridin-2-amine is sourced from PubChem (CID 175994080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).