2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

C22H17ClN4O — CID 6603401

IUPAC2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCl.c1ccc(-c2nc(NCc3cccnc3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C22H16N4O.ClH/c1-2-8-16(9-3-1)21-25-19-17-10-4-5-11-18(17)27-20(19)22(26-21)24-14-15-7-6-12-23-13-15;/h1-13H,14H2,(H,24,25,26);1H
InChIKeyAVTRVYMFPXMPEA-UHFFFAOYSA-N
MW388.86 g/mol
LogP5.47
Rot. Bonds4

About 2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride (PubChem CID 6603401) has the molecular formula C22H17ClN4O and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
PubChem CID6603401
Molecular FormulaC22H17ClN4O
Molecular Weight388.86 g/mol
Exact Mass388.11
IUPAC Name2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCl.c1ccc(-c2nc(NCc3cccnc3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C22H16N4O.ClH/c1-2-8-16(9-3-1)21-25-19-17-10-4-5-11-18(17)27-20(19)22(26-21)24-14-15-7-6-12-23-13-15;/h1-13H,14H2,(H,24,25,26);1H
InChIKeyAVTRVYMFPXMPEA-UHFFFAOYSA-N
XLogP5.47
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.86
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride (CID 6603401) is 2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride is Cl.c1ccc(-c2nc(NCc3cccnc3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is AVTRVYMFPXMPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O.ClH/c1-2-8-16(9-3-1)21-25-19-17-10-4-5-11-18(17)27-20(19)22(26-21)24-14-15-7-6-12-23-13-15;/h1-13H,14H2,(H,24,25,26);1H.
What are the key properties of 2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 388.86 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(pyridin-3-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 6603401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).