N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide

C27H32N4O2 — CID 57390627

IUPACN-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide
SMILESNC1=Nc2ccc(Oc3ccccc3)cc2CN1CCC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H32N4O2/c28-27-29-24-7-6-23(33-22-4-2-1-3-5-22)15-21(24)16-31(27)9-8-25(32)30-26-19-11-17-10-18(13-19)14-20(26)12-17/h1-7,15,17-20,26H,8-14,16H2,(H2,28,29)(H,30,32)
InChIKeyZHZIZFNYUMYNFD-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.57
Rot. Bonds6

About N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide

N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide (PubChem CID 57390627) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide
PubChem CID57390627
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide
SMILESNC1=Nc2ccc(Oc3ccccc3)cc2CN1CCC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H32N4O2/c28-27-29-24-7-6-23(33-22-4-2-1-3-5-22)15-21(24)16-31(27)9-8-25(32)30-26-19-11-17-10-18(13-19)14-20(26)12-17/h1-7,15,17-20,26H,8-14,16H2,(H2,28,29)(H,30,32)
InChIKeyZHZIZFNYUMYNFD-UHFFFAOYSA-N
XLogP4.57
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide?
The IUPAC name of N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide (CID 57390627) is N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide is NC1=Nc2ccc(Oc3ccccc3)cc2CN1CCC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide?
The InChIKey is ZHZIZFNYUMYNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c28-27-29-24-7-6-23(33-22-4-2-1-3-5-22)15-21(24)16-31(27)9-8-25(32)30-26-19-11-17-10-18(13-19)14-20(26)12-17/h1-7,15,17-20,26H,8-14,16H2,(H2,28,29)(H,30,32).
What are the key properties of N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide?
N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide has a molecular weight of 444.58 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 57390627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).