[3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H29FN6O2 — CID 67101965

IUPAC[3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(F)cc(Nc3ncc4cccc(OC5CCNCC5)c4n3)c2)CC1
InChIInChI=1S/C25H29FN6O2/c1-31-9-11-32(12-10-31)24(33)18-13-19(26)15-20(14-18)29-25-28-16-17-3-2-4-22(23(17)30-25)34-21-5-7-27-8-6-21/h2-4,13-16,21,27H,5-12H2,1H3,(H,28,29,30)
InChIKeyXBUAJSKBBIIPTG-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.03
Rot. Bonds5

About [3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67101965) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is [3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID67101965
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name[3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(F)cc(Nc3ncc4cccc(OC5CCNCC5)c4n3)c2)CC1
InChIInChI=1S/C25H29FN6O2/c1-31-9-11-32(12-10-31)24(33)18-13-19(26)15-20(14-18)29-25-28-16-17-3-2-4-22(23(17)30-25)34-21-5-7-27-8-6-21/h2-4,13-16,21,27H,5-12H2,1H3,(H,28,29,30)
InChIKeyXBUAJSKBBIIPTG-UHFFFAOYSA-N
XLogP3.03
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 67101965) is [3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(F)cc(Nc3ncc4cccc(OC5CCNCC5)c4n3)c2)CC1.
What is the InChIKey of [3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XBUAJSKBBIIPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-31-9-11-32(12-10-31)24(33)18-13-19(26)15-20(14-18)29-25-28-16-17-3-2-4-22(23(17)30-25)34-21-5-7-27-8-6-21/h2-4,13-16,21,27H,5-12H2,1H3,(H,28,29,30).
What are the key properties of [3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 464.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67101965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).