4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide

C23H21N5O3 — CID 68601077

IUPAC4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide
SMILESN#CC1(NC(=O)c2ccc(-c3ccc4nc(N)nc(OC5CCOC5)c4c3)cc2)CC1
InChIInChI=1S/C23H21N5O3/c24-13-23(8-9-23)28-20(29)15-3-1-14(2-4-15)16-5-6-19-18(11-16)21(27-22(25)26-19)31-17-7-10-30-12-17/h1-6,11,17H,7-10,12H2,(H,28,29)(H2,25,26,27)
InChIKeyQJBVAXGDMXZULZ-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.83
Rot. Bonds5

About 4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide

4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide (PubChem CID 68601077) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide.

Molecular Properties

Compound Name4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide
PubChem CID68601077
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide
SMILESN#CC1(NC(=O)c2ccc(-c3ccc4nc(N)nc(OC5CCOC5)c4c3)cc2)CC1
InChIInChI=1S/C23H21N5O3/c24-13-23(8-9-23)28-20(29)15-3-1-14(2-4-15)16-5-6-19-18(11-16)21(27-22(25)26-19)31-17-7-10-30-12-17/h1-6,11,17H,7-10,12H2,(H,28,29)(H2,25,26,27)
InChIKeyQJBVAXGDMXZULZ-UHFFFAOYSA-N
XLogP2.83
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide?
The IUPAC name of 4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide (CID 68601077) is 4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide.
What is the SMILES notation for 4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide?
The canonical SMILES for 4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide is N#CC1(NC(=O)c2ccc(-c3ccc4nc(N)nc(OC5CCOC5)c4c3)cc2)CC1.
What is the InChIKey of 4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide?
The InChIKey is QJBVAXGDMXZULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c24-13-23(8-9-23)28-20(29)15-3-1-14(2-4-15)16-5-6-19-18(11-16)21(27-22(25)26-19)31-17-7-10-30-12-17/h1-6,11,17H,7-10,12H2,(H,28,29)(H2,25,26,27).
What are the key properties of 4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide?
4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide has a molecular weight of 415.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide is sourced from PubChem (CID 68601077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).