[2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

C25H23N5O — CID 56943444

IUPAC[2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCNCc1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C25H23N5O/c1-27-13-17-6-4-5-9-20(17)16-10-11-22-21(12-16)23(29-25(26)28-22)24(31)30-14-18-7-2-3-8-19(18)15-30/h2-12,27H,13-15H2,1H3,(H2,26,28,29)
InChIKeyMNDBIURAICAMAU-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.75
Rot. Bonds4

About [2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

[2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 56943444) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID56943444
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name[2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCNCc1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C25H23N5O/c1-27-13-17-6-4-5-9-20(17)16-10-11-22-21(12-16)23(29-25(26)28-22)24(31)30-14-18-7-2-3-8-19(18)15-30/h2-12,27H,13-15H2,1H3,(H2,26,28,29)
InChIKeyMNDBIURAICAMAU-UHFFFAOYSA-N
XLogP3.75
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 56943444) is [2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is CNCc1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of [2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is MNDBIURAICAMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-27-13-17-6-4-5-9-20(17)16-10-11-22-21(12-16)23(29-25(26)28-22)24(31)30-14-18-7-2-3-8-19(18)15-30/h2-12,27H,13-15H2,1H3,(H2,26,28,29).
What are the key properties of [2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 409.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 56943444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).