6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine

C27H25N5O — CID 59325265

IUPAC6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine
SMILESC#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2cc1OCc1cccnc1
InChIInChI=1S/C27H25N5O/c1-2-20-14-23-17-30-27(31-24-7-5-21(6-8-24)22-9-12-28-13-10-22)32-25(23)15-26(20)33-18-19-4-3-11-29-16-19/h1,3-8,11,14-17,22,28H,9-10,12-13,18H2,(H,30,31,32)
InChIKeyXBOWOMAOQWVVSR-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.80
Rot. Bonds6

About 6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine

6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine (PubChem CID 59325265) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine.

Molecular Properties

Compound Name6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine
PubChem CID59325265
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine
SMILESC#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2cc1OCc1cccnc1
InChIInChI=1S/C27H25N5O/c1-2-20-14-23-17-30-27(31-24-7-5-21(6-8-24)22-9-12-28-13-10-22)32-25(23)15-26(20)33-18-19-4-3-11-29-16-19/h1,3-8,11,14-17,22,28H,9-10,12-13,18H2,(H,30,31,32)
InChIKeyXBOWOMAOQWVVSR-UHFFFAOYSA-N
XLogP4.80
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine?
The IUPAC name of 6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine (CID 59325265) is 6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine.
What is the SMILES notation for 6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine?
The canonical SMILES for 6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine is C#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2cc1OCc1cccnc1.
What is the InChIKey of 6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine?
The InChIKey is XBOWOMAOQWVVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c1-2-20-14-23-17-30-27(31-24-7-5-21(6-8-24)22-9-12-28-13-10-22)32-25(23)15-26(20)33-18-19-4-3-11-29-16-19/h1,3-8,11,14-17,22,28H,9-10,12-13,18H2,(H,30,31,32).
What are the key properties of 6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine?
6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine has a molecular weight of 435.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine is sourced from PubChem (CID 59325265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).