2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine

C25H26N4O — CID 118610376

IUPAC2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine
SMILESCOc1ccccc1C1CCN(c2nc(C#CC3CC3)nc3ccc(N)cc23)CC1
InChIInChI=1S/C25H26N4O/c1-30-23-5-3-2-4-20(23)18-12-14-29(15-13-18)25-21-16-19(26)9-10-22(21)27-24(28-25)11-8-17-6-7-17/h2-5,9-10,16-18H,6-7,12-15,26H2,1H3
InChIKeyFBRZCGCVFAHABT-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.37
Rot. Bonds3

About 2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine

2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine (PubChem CID 118610376) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine.

Molecular Properties

Compound Name2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine
PubChem CID118610376
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine
SMILESCOc1ccccc1C1CCN(c2nc(C#CC3CC3)nc3ccc(N)cc23)CC1
InChIInChI=1S/C25H26N4O/c1-30-23-5-3-2-4-20(23)18-12-14-29(15-13-18)25-21-16-19(26)9-10-22(21)27-24(28-25)11-8-17-6-7-17/h2-5,9-10,16-18H,6-7,12-15,26H2,1H3
InChIKeyFBRZCGCVFAHABT-UHFFFAOYSA-N
XLogP4.37
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine?
The IUPAC name of 2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine (CID 118610376) is 2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine.
What is the SMILES notation for 2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine?
The canonical SMILES for 2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine is COc1ccccc1C1CCN(c2nc(C#CC3CC3)nc3ccc(N)cc23)CC1.
What is the InChIKey of 2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine?
The InChIKey is FBRZCGCVFAHABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-30-23-5-3-2-4-20(23)18-12-14-29(15-13-18)25-21-16-19(26)9-10-22(21)27-24(28-25)11-8-17-6-7-17/h2-5,9-10,16-18H,6-7,12-15,26H2,1H3.
What are the key properties of 2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine?
2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine has a molecular weight of 398.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine is sourced from PubChem (CID 118610376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).