6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine

C26H25FN6O — CID 89070282

IUPAC6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(OC4CCN(CCF)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H25FN6O/c1-3-18-4-5-25-20(10-18)14-28-26(31-25)30-22-11-19(21-15-29-32(2)16-21)12-24(13-22)34-23-6-8-33(17-23)9-7-27/h1,4-5,10-16,23H,6-9,17H2,2H3,(H,28,30,31)
InChIKeyDFRAAJBSHVCJRX-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.18
Rot. Bonds7

About 6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine

6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine (PubChem CID 89070282) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
PubChem CID89070282
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(OC4CCN(CCF)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H25FN6O/c1-3-18-4-5-25-20(10-18)14-28-26(31-25)30-22-11-19(21-15-29-32(2)16-21)12-24(13-22)34-23-6-8-33(17-23)9-7-27/h1,4-5,10-16,23H,6-9,17H2,2H3,(H,28,30,31)
InChIKeyDFRAAJBSHVCJRX-UHFFFAOYSA-N
XLogP4.18
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine (CID 89070282) is 6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine is C#Cc1ccc2nc(Nc3cc(OC4CCN(CCF)C4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The InChIKey is DFRAAJBSHVCJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-3-18-4-5-25-20(10-18)14-28-26(31-25)30-22-11-19(21-15-29-32(2)16-21)12-24(13-22)34-23-6-8-33(17-23)9-7-27/h1,4-5,10-16,23H,6-9,17H2,2H3,(H,28,30,31).
What are the key properties of 6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine has a molecular weight of 456.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 89070282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).