2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol

C25H22N4O2 — CID 22484359

IUPAC2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol
SMILESCc1cc(Nc2ncnc3ccc(C#CC(C)(C)O)cc23)ccc1Oc1cccnc1
InChIInChI=1S/C25H22N4O2/c1-17-13-19(7-9-23(17)31-20-5-4-12-26-15-20)29-24-21-14-18(10-11-25(2,3)30)6-8-22(21)27-16-28-24/h4-9,12-16,30H,1-3H3,(H,27,28,29)
InChIKeyVPRJDHIFEDMVSM-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.99
Rot. Bonds4

About 2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol

2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol (PubChem CID 22484359) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol
PubChem CID22484359
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol
SMILESCc1cc(Nc2ncnc3ccc(C#CC(C)(C)O)cc23)ccc1Oc1cccnc1
InChIInChI=1S/C25H22N4O2/c1-17-13-19(7-9-23(17)31-20-5-4-12-26-15-20)29-24-21-14-18(10-11-25(2,3)30)6-8-22(21)27-16-28-24/h4-9,12-16,30H,1-3H3,(H,27,28,29)
InChIKeyVPRJDHIFEDMVSM-UHFFFAOYSA-N
XLogP4.99
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.99
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 2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol (CID 22484359) is 2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol is Cc1cc(Nc2ncnc3ccc(C#CC(C)(C)O)cc23)ccc1Oc1cccnc1.
What is the InChIKey of 2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol?
The InChIKey is VPRJDHIFEDMVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-17-13-19(7-9-23(17)31-20-5-4-12-26-15-20)29-24-21-14-18(10-11-25(2,3)30)6-8-22(21)27-16-28-24/h4-9,12-16,30H,1-3H3,(H,27,28,29).
What are the key properties of 2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol?
2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol has a molecular weight of 410.48 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol is sourced from PubChem (CID 22484359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).