[4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone

C26H27N5O3 — CID 88954305

IUPAC[4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
SMILESC#Cc1cc2cnc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc2cc1OC1CCNCC1
InChIInChI=1S/C26H27N5O3/c1-2-18-15-20-17-28-26(30-23(20)16-24(18)34-22-7-9-27-10-8-22)29-21-5-3-19(4-6-21)25(32)31-11-13-33-14-12-31/h1,3-6,15-17,22,27H,7-14H2,(H,28,29,30)
InChIKeyKVSNVQGJCMJLDU-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.96
Rot. Bonds5

About [4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone

[4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 88954305) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
PubChem CID88954305
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name[4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
SMILESC#Cc1cc2cnc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc2cc1OC1CCNCC1
InChIInChI=1S/C26H27N5O3/c1-2-18-15-20-17-28-26(30-23(20)16-24(18)34-22-7-9-27-10-8-22)29-21-5-3-19(4-6-21)25(32)31-11-13-33-14-12-31/h1,3-6,15-17,22,27H,7-14H2,(H,28,29,30)
InChIKeyKVSNVQGJCMJLDU-UHFFFAOYSA-N
XLogP2.96
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone
CID 143558608
6-ethynyl-7-methoxy-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine
CID 25018564
6-cyclopropyl-N-(4-morpholin-4-ylphenyl)-7-[(3R)-pyrrolidin-3-yl]oxyquinazolin-2-amine
CID 70889660
morpholin-4-yl-[4-[[8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-yl]amino]phenyl]methanone
CID 67102421
1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 145052839
3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide
CID 70920922
6-ethynyl-N-(4-piperidin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine
CID 59325265
[4-[[7-[1-(2-hydroxyethyl)pyrazol-4-yl]quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 67102286
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid
CID 91317630
N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
CID 44554608
5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 118980062

Frequently Asked Questions

What is the IUPAC name of [4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone (CID 88954305) is [4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone is C#Cc1cc2cnc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc2cc1OC1CCNCC1.
What is the InChIKey of [4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is KVSNVQGJCMJLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-2-18-15-20-17-28-26(30-23(20)16-24(18)34-22-7-9-27-10-8-22)29-21-5-3-19(4-6-21)25(32)31-11-13-33-14-12-31/h1,3-6,15-17,22,27H,7-14H2,(H,28,29,30).
What are the key properties of [4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone?
[4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 457.53 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 88954305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).