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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Related Compounds

6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-[(dimethylamino)methyl]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynylquinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-(2-pyrazin-2-ylethoxy)quinazolin-2-amine;6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine
CID 158716094
[4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 88954305
N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide
CID 143913291
2-N-(4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine
CID 142347682
6-ethynyl-7-methoxy-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine
CID 25018564
6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
CID 59325675
1-N-benzyl-4-N-(6,7-dimethoxyquinazolin-2-yl)benzene-1,4-diamine
CID 67698095
4-[[2-(4-cyclohexylanilino)quinazolin-6-yl]oxymethyl]pyridine-2-carboxamide
CID 91241125
6-cyclobutyl-N-(4-phenoxyphenyl)quinazolin-2-amine
CID 90936234
1-piperidin-4-yl-2-pyridin-3-ylethanone
CID 83687076
N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
CID 44554608
3-piperidin-4-ylpyridine;dihydrochloride
CID 21192973

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).